金属有机化合物\(\def\h填{\hskip5em}\def\hfil{\hski p3em}\def\eqno#1{\hfil{#1}}\)

期刊徽标IUCrDATA公司
国际标准编号:2414-3146

羰基双{6,6′-[(3,3′-di-第三种-丁基-5,5′-二甲基氧基-1,1′-双苯基-2,2′-二基)双(氧基)]双(二苯并[d日(f)][1,3,2]-二氧磷平)}氢铑(I)甲苯-d日82.25-溶剂化

十字标记徽标

莱布尼茨-纽尔-卡塔利斯学院e.V.,Albert-Einstein-Str.29a,18059罗斯托克,德国,b条赢创运营有限公司(Evonik Operations GmbH,Paul-Baumann-Str.1,45772 Marl,Germany)和c(c)Lehrstuhl für Theoretische Chemie,波鸿鲁尔大学,德国波鸿44780
*通信电子邮件:chistoph.kubis@catalysis.de

编辑:S.BernèS,墨西哥奥托诺马大学(收到日期:2022年11月23日; 2023年1月30日接受; 在线2023年2月14日)

标题化合物[RhH(C)的晶体结构测定46H(H)44O(运行)8P(P)2)2(CO)]·2.25C7D类8,已报告。双亚磷酸配体C46H(H)44O(运行)8P(P)2,被称为Biphephos。这种氢化铑(I)一羰基络合物的一个具体特征是,一种双亚磷酸配体以预期的双齿模式配位,另一种以单齿模式配基。因此,一个亚磷酸部分仍然是非配位的。所有三个配位磷原子都占据铑原子周围三角-双锥环境中的赤道位置。氢化铑(I)一羰基络合物的晶体含有氘化溶剂分子(甲苯-d日8)。模型中包括了大多数甲苯,但每种甲苯的贡献约为0.84单位电池使用中的SQUEEZE程序从衍射数据中删除柏拉图式的[Spek(2015年【Spek,A.L.(2015),《结晶学报》,第71期,第9-18页。】).《水晶学报》。C类71, 9–18].

三维视图(正在加载…)
【方案3D1】
化学方案
【方案一】

结构描述

这个晶体结构最近研究了双亚磷酸配体双庚磷(Leidecker等。, 2019[Leidecker,B.N.,Kubis,C.,Spannenberg,A.,Franke,R.&Börner,A.(2019).国际货币联盟数据,4,x191636.])。双庚烷用作共催化剂,用于形成各自的双磷酸盐改性氢化铑(I)二羰基络合物[RhH(co)2作为催化剂n个-区域选择性烯烃氢甲酰基化(Börner&Franke,2016[Börner,A.&Franke,R.(2016)。有机合成中的氢甲酰化、基础、过程和应用。Weinheim:Wiley-VCH。]; 莫阿瑟等。, 1995【Moasser,B.,Gladfelter,W.L.&Roe,D.C.(1995),《有机计量学》,第14期,第3832-3838页。】)。这种铑二羰基络合物在存在额外当量的游离二庚磷和不存在一氧化碳的情况下转化为单羰基络合物,在此过程中,赤道位置的羰基配体被一个亚磷酸部分取代。铑(I)原子周围的配位环境可以描述为畸变三角-双锥,三个磷原子在赤道位置配位(图1[链接])。螯合双庚配体的磷原子占据了赤道位置,这是从溶液中的光谱研究中得知的(Moasser等。, 1995【Moasser,B.,Gladfelter,W.L.&Roe,D.C.(1995),《有机计量学》,第14期,第3832-3838页。】)。属于第二配体的第三个磷原子在赤道位置的配位偏好是由空间特性(Selent等。, 2013【Selent,D.、Spannenberg,A.和Börner,A.(2013),《水晶学报》,E69,m14。】; 范德维恩等。, 1998【Veen,L.A.van der,Boele,M.D.K.,Bregman,F.R.,Kamer,P.C.J.,van Leeuwen,P.W.N.M.,Goubitz,K.,Fraanje,J.,Schenk,H.&Bo,C.(1998).美国化学学会杂志.120,11616-11626.】)。Rh1-P1=2.2325(4)Au,Rh1-P2=2.2572(4)Ye和Rh1-P3=2.2600(4)Sy的距离与[RhH(CO)型络合物中的距离相当2以双亚磷酸钠为配体(van Rooy)等。, 1996【Rooy,A.van,Kamer,P.C.J.,van Leeuwen,P.W.N.M.,Goubitz,K.,Fraanje,J.,Veldman,N.&Spek,A.L.(1996),《有机计量学》,第15835-847页。】; 塞伦特等。, 2012【Selent,D.,Spannenberg,A.&Börner,A.(2012),《水晶学报》,E68,m488。】; 摩尔穆尔等。, 2015【Mormul,J.、Mulzer,M.、Rosendahl,T.、Rominger,F.、Limbach,M.和Hofmann,P.(2015),《有机计量学》,第34期,第4102-4108页。】)。角度P1-Rh1-P2=118.79(2)°与配体的螯合配位方式有关。P2-Rh1-P3=106.08(2)°和P1-Rh1-P3=128.40(2)°的其他P-Rh-P角与理想的三角-双锥几何结构显著不同。氢化配体和羰基配体在轴向位置协调。氢化铑(I)一羰基络合物的晶体包含三个位置,包括甲苯-d日8溶剂分子,其中两个部分被占据且无序(图2[链接])。此外,严重无序甲苯的贡献-d日8使用SQUEEZE程序从衍射数据中去除(每单位细胞0.84摩尔)柏拉图式的(斯佩克,2015年【Spek,A.L.(2015),《结晶学报》,第71期,第9-18页。】).

[图1]
图1
标题化合物的分子结构,以30%的概率绘制位移椭球体。为了清楚起见,省略了共晶溶剂和C结合氢原子。
[图2]
图2
标题化合物的分子结构,以30%的概率绘制位移椭球体。为了清楚起见,省略了氘和碳结合氢原子。无序溶剂分子仅显示在一个方向上。

合成和结晶

双亚磷酸双庚烷由赢创运营有限公司(OxoPhos®17)提供。[Rh(acac)(CO)2](25.8 mg,0.15 mmol)和联苯(157.36 mg,0.20 mmol)溶于5 ml甲苯中-d日8转移到不锈钢反应器(Swagelock®)中,并在50°C下用合成气(20巴)处理2小时。反应后,压力降至合成气的大气压。然后,用纯氢将样品吹扫12次,彻底交换气体气氛,然后冷却至室温。甲苯缓慢蒸发期间-d日8在室温下,获得并测量了精细的无色晶体通过单晶X射线衍射。催化剂预形成始于[Rh(acac)(CO)2]在双亚磷酸配体存在下作为前体就地合成气(CO/H)高压条件2)是一个既定程序(Börner&Franke,2016[Börner,A.&Franke,R.(2016)。有机合成中的氢甲酰化、基础、过程和应用。Weinheim:Wiley-VCH。])。甲苯-d日8之所以选择,是因为高浓度催化剂溶液也用于进一步NMR光谱测量。羰基氢铑的结晶络合物也可能来自其他溶剂,如非氘化苯或甲苯。

精炼

晶体数据、数据采集和结构精炼表1总结了详细信息[链接]氢化物(H1)可以从差分来源图中找到,并用自由坐标进行细化。氢化铑(I)单羰基配合物的晶体含有溶剂(甲苯-d日8)。无序溶剂分子被细化,苯环被限制为具有理想几何结构(C-C键长为1.39º的平面六边形)。此外,放置在同一位置的无序溶剂分子被限制为具有相似的U型ij公司参数,标准偏差为0.04Ω2(谢尔德里克,2015年b条[Sheldrick,G.M.(2015b),《结晶学报》,C71,3-8。])。使用SQUEEZE程序从衍射数据中删除了一些额外无序溶剂的贡献柏拉图式的(斯佩克,2015年【Spek,A.L.(2015),《结晶学报》,第71期,第9-18页。】)。SQUEEZE估计了197 Au空隙中的电子数体积为42,相当于每三斜晶胞0.84无序甲苯分子。

表1
实验细节

水晶数据
化学配方 [RhH(C)46H(H)44O(运行)8P(P)2)2(CO)]·2.25C7D类8
M(M)第页 1930.84
晶体系统,空间组 三联诊所,P(P)[\上划线{1}]
温度(K) 150
b条c(c)(Å) 13.5471(10)、18.9745(15)、19.8784(16)
αβγ(°) 77.0694 (17), 82.7785 (17), 77.2409 (17)
V(V)(Å)) 4841.5 (7)
Z轴 2
辐射类型 K(K)α
μ(毫米−1) 0.31
晶体尺寸(mm) 0.43 × 0.28 × 0.22
 
数据收集
衍射仪 布鲁克APEXII CCD
吸收校正 多扫描(SADABS公司; 布鲁克,2016[Bruker(2016)。SADABS。Bruker AXS Inc.,美国威斯康星州麦迪逊。])
T型最小值T型最大值 0.88, 0.94
测量、独立和观察的数量[> 2σ()]反射 143429, 23351, 20576
R(右)整数 0.030
(罪θ/λ)最大值(Å)−1) 0.661
 
精炼
R(右)[F类2> 2σ(F类2)],水风险(F类2),S公司 0.031, 0.087, 1.04
反射次数 23351
参数数量 1261
约束装置数量 258
氢原子处理 通过独立和约束精化的混合物处理的H原子
Δρ最大值Δρ最小值(eó)−3) 0.81, −0.79
计算机程序:4月3日圣保罗(布鲁克,2019[布鲁克(2019),APEX3和SAINT.布鲁克AXS公司,美国威斯康星州麦迪逊]),SHELXT2014标准(谢尔德里克,2015年【谢尔德里克·G·M(Sheldrick,G.M.)(2015a),《结晶学报》A71,3-8。】),SHELXL2018型(谢尔德里克,2015年b条[Sheldrick,G.M.(2015b),《结晶学报》,C71,3-8。]),XP(极限编程)在里面SHELXTL公司(谢尔德里克,2008年[Sheldrick,G.M.(2008),《水晶学报》,A64112-122。])和公共CIF(Westrip,2010年【Westrip,S.P.(2010),《应用结晶杂志》,第43期,第920-925页。】).

结构数据


计算详细信息顶部

数据收集:4月3日(布鲁克,2019);细胞精细化: 圣保罗(布鲁克,2019);数据缩减:圣保罗(布鲁克,2019);用于求解结构的程序:SHELXT2014标准(谢尔德里克,2015a);用于优化结构的程序:SHELXL2018型(Sheldrick,2015b);分子图形:XP(极限编程)在里面SHELXTL公司(谢尔德里克,2008);用于准备出版材料的软件:公共CIF(Westrip,2010)。

羰基双{6,6'-[(3,3'-di-第三种-丁基-5,5'-二甲氧基-1,1'-联苯-2,2'-二基)双(氧基)]双(二苯并[d日(f)][1,3,2]-二氧磷平)}氢铑(I)甲苯-d日82.25-溶剂化顶部
水晶数据 顶部
[RhH(C)46H(H)44O(运行)8P(P)2)2(CO)]·2.25C7D类8Z轴=2
M(M)第页= 1930.84F类(000) = 2001
三联诊所,P(P)1D类x个=1.324毫克负极
= 13.5471 (10) ÅK(K)α辐射,λ= 0.71073 Å
b条= 18.9745 (15) Å9835次反射的细胞参数
c(c)= 19.8784 (16) Åθ= 2.3–30.6°
α= 77.0694 (17)°µ=0.31毫米负极1
β= 82.7785 (17)°T型=150 K
γ= 77.2409 (17)°无色棱镜
V(V)= 4841.5 (7) Å0.43×0.28×0.22毫米
数据收集 顶部
布鲁克APEXII CCD
衍射仪
23351个独立反射
辐射源:细焦点密封管20576次反射> 2σ()
探测器分辨率:8.3333像素mm-1R(右)整数= 0.030
φω扫描θ最大值= 28.0°,θ最小值= 1.7°
吸收校正:多扫描
(SADABS;布鲁克,2016)
小时=负极1717
T型最小值= 0.88,T型最大值= 0.94k个=负极2525
143429次测量反射=负极2626
精炼 顶部
优化于F类2主原子位置:双
最小二乘矩阵:完整二次原子位置:差分傅里叶映射
R(右)[F类2> 2σ(F类2)] = 0.031氢站点位置:混合
水风险(F类2) = 0.087通过独立和约束精化的混合物处理的H原子
S公司= 1.04 w个= 1/[σ2(F类o个2) + (0.042P(P))2+ 3.4299P(P)]
哪里P(P)= (F类o个2+ 2F类c(c)2)/3
23351次反射(Δ/σ)最大值= 0.005
1261参数Δρ最大值=0.81埃负极
258个约束Δρ最小值=负极0.79埃负极
分数原子坐标和各向同性或等效各向同性位移参数2) 顶部
x个z(z)U型国际标准化组织*/U型等式开路特性。(<1)
C1类0.42212 (12)0.25587 (9)0.63980 (8)0.0195 (3)
指挥与控制0.32459 (13)0.24708 (10)0.66485 (9)0.0262 (3)
氢气0.3087630.2319540.7131550.031*
C3类0.25002 (14)0.26048 (12)0.61908 (10)0.0342 (4)
H3级0.1833890.2533380.6358670.041*
补体第四成份0.27291 (14)0.28421 (13)0.54907(10)0.0376 (5)
H4型0.2217520.2939470.5177510.045*
C5级0.36990 (14)0.29378 (11)0.52460 (9)0.0301 (4)
H5型0.3845950.3102620.4763490.036*
C6级0.44721 (12)0.27975 (9)0.56924 (8)0.0215 (3)
抄送70.55070 (12)0.28787(9)0.54017 (8)0.0200 (3)
抄送80.56699 (14)0.34519 (9)0.48448 (8)0.0254 (3)
人80.5112790.3831680.4689930.030*
C90.66276 (15)0.34736 (10)0.45171 (9)0.0285 (4)
H9型0.6725610.3869930.4144200.034*
C10号机组0.74467 (14)0.29182 (10)0.47313 (9)0.0274 (4)
H10型0.8100790.2925410.4495900.033*
C11号机组0.73085 (13)0.23522 (10)0.52898 (8)0.0229 (3)
H11型0.7867020.1972050.5441260.027*
第12项0.63514 (12)0.23462 (8)0.56238 (8)0.0182 (3)
第13页0.59038 (12)0.05302 (8)0.77726 (8)0.0179(3)
第14项0.51693 (12)0.02764 (9)0.82873 (9)0.0220 (3)
第15页0.55128 (13)负极0.03125 (10)0.88114 (9)0.0286(4)
H15型0.503871负极0.0481320.9172520.034*
第16号0.65253 (13)负极0.06635 (10)0.88262 (9)0.0268 (4)
第17页0.72217 (12)负极0.04354 (9)0.83031(9)0.0220 (3)
H17型0.791109负极0.0686320.8304060.026*
第18号0.69157 (12)0.01671(8)0.77682 (8)0.0180 (3)
第19号0.77139 (11)0.03281 (8)0.71980 (8)0.0171 (3)
C20个0.75729 (12)0.02787 (8)0.65281 (8)0.0195 (3)
H20(H20)0.6938780.0213000.6422100.023*
C21型0.83651 (12)0.03264 (9)0.60206(8)0.0210 (3)
C22型0.93152 (12)0.03660 (9)0.61895 (8)0.0218 (3)
H22(H22)0.9864840.0355550.5841920.026*
第23页0.94881 (12)0.04204 (9)0.68493 (8)0.0187 (3)
C24型0.86465 (11)0.04375 (8)0.73404 (8)0.0170(3)
C25型0.40242 (12)0.05992 (10)0.82745 (9)0.0260 (3)
C26型0.34023 (15)0.01518(13)0.88465 (12)0.0437 (5)
H26A型0.353568负极0.0361120.8788630.066*
H26B型0.2677480.0364790.8814780.066*
H26C型0.3597600.0166770.9300630.066*
C27型0.37977 (14)0.13918 (10)0.83949 (10)0.0297 (4)
H27A型0.3970470.1388790.8859810.045*
H27B型0.3074570.1604210.8352530.045*
H27C型0.4203360.1688860.8049220.045*
第28页0.36607 (14)0.05719 (11)0.75823 (11)0.0324 (4)
H28A型0.4012370.0874040.7203270.049*
H28B型0.2927040.0763680.7582710.049*
H28C型0.3810360.0060490.7518530.049*
第29页0.77303(15)负极0.16684 (11)0.93774 (12)0.0399 (5)
H29A型0.787523负极0.1886460.8964160.060*
H29B型0.778563负极0.2062130.9792810.060*
H29C型0.821925负极0.1355840.9373220.060*
C30型0.73383 (14)0.02611 (11)0.51633 (9)0.0299(4)
H30A型0.716145负极0.0205220.5419100.045*
H30B型0.7368700.0278380.4664860.045*
小时30分0.6821960.0674500.5282820.045*
C31号机组1.05574 (12)0.04355 (9)0.70251 (8)0.0217 (3)
C32号机组1.06044 (13)0.12047 (10)0.71223 (10)0.0268(4)
H32A型1.1278500.1199500.7255980.040*
H32B型1.0087920.1345630.7485940.040*
H32C型1.0477040.1561620.6687120.040*
C33号机组1.13607 (13)0.02420 (12)0.64446 (9)0.0312 (4)
H33A型1.2036080.0228850.6580850.047*
H33B型1.1229180.0615830.6020330.047*
H33C型1.133043负极0.0242440.6361330.047*
C34号机组1.08489 (13)负极0.01414 (10)0.76818 (9)0.0279 (4)
H34A型1.080646负极0.0630450.7616560.042*
H34B型1.038183负极0.0018260.8075810.042*
H34C型1.154439负极0.0143810.7772200.042*
C35号0.70504 (12)0.12252 (9)0.94496 (8)0.0189 (3)
第36页0.59996 (13)0.13809 (9)0.95051 (8)0.0238 (3)
H36型0.5632630.1209830.9218470.029*
第37号0.54907 (14)0.17908 (10)0.99859 (9)0.0291 (4)
第37页0.4769610.1907411.0026910.035*
第38页0.60332 (14)0.20296 (10)1.04056 (9)0.0297 (4)
H38型0.5683280.2318721.0728000.036*
第39号0.70817 (14)0.18500 (10)1.03584 (8)0.0261 (3)
人390.7444360.2005641.0659000.031*
C40型0.76168(12)0.14432 (9)0.98758 (8)0.0203 (3)
C41型0.87337 (12)0.12243 (9)0.98350 (8)0.0199 (3)
C42型0.92347 (14)0.09598 (10)1.04425 (8)0.0253 (3)
H42型0.8851150.0948261.0877740.030*
第43条1.02729 (14)0.07153 (10)1.04241 (9)0.0286(4)
H43型1.0597430.0530971.0842960.034*
C44型1.08399 (13)0.07397 (10)0.97928 (9)0.0284 (4)
H44型1.1555080.0570080.9778520.034*
C45型1.03679 (12)0.10109(9)0.91807 (9)0.0234 (3)
H45型1.0758070.1036000.8747250.028美元*
C46型0.93244 (12)0.12444 (9)0.92069 (8)0.0188 (3)
C47型0.81351 (12)0.23393 (8)0.68053 (8)0.0192 (3)
C48型0.70024 (13)0.35017 (9)0.91966 (8)0.0214 (3)
第49条0.61875 (14)0.37551 (10)0.96322(9)0.0259 (3)
H49型0.5535220.3660980.9604040.031*
C50元0.63297 (16)0.41482 (11)1.01110 (10)0.0336 (4)
H50型0.5775310.4321701.0414660.040*
第51页0.72792 (17)0.42863 (12)1.01447 (10)0.0382(5)
H51型0.7377290.4555741.0471830.046*
C52型0.80860(16)0.40344 (11)0.97050 (10)0.0339 (4)
H52型0.8733410.4138260.9730410.041*
第53页0.79699 (13)0.36280 (9)0.92213 (8)0.0235 (3)
第54页0.88568 (13)0.33399 (9)0.87779 (8)0.0223 (3)
C55型0.98111 (14)0.30683 (11)0.90344 (10)0.0296 (4)
H55型0.9881650.3042360.9509330.036*
第56页1.06532 (14)0.28370 (11)0.86118 (11)0.0334 (4)
H56型1.1294700.2651950.8797420.040*
第57页1.05660 (14)0.28738 (11)0.79183(10)0.0313 (4)
H57型1.1148570.2720160.7626910.038*
第58页0.96267 (13)0.31353 (10)0.76485 (9)0.0256 (3)
H58型0.9561620.3160560.7172940.031*
第59页0.87887 (12)0.33581 (9)0.80783(8)0.0207 (3)
60元0.54080 (12)0.41447 (8)0.72704 (8)0.0182 (3)
C61型0.43708 (12)0.41405 (9)0.74140 (8)0.0216 (3)
第62页0.37798 (13)0.43351 (9)0.68472 (9)0.0246(3)
H62型0.3071990.4340930.6926410.029*
第63页0.41949 (13)0.45192 (9)0.61750 (9)0.0231 (3)
第64页0.52104 (12)0.45603 (9)0.60494 (8)0.0207 (3)
H64型0.5490710.4703170.5588950.025*
第65页0.58180 (12)0.43918(8)0.65986 (8)0.0179 (3)
C66型0.68838 (12)0.45020 (8)0.64356 (8)0.0181 (3)
第67页0.75044 (12)0.41007 (9)0.59845 (8)0.0204 (3)
H67型0.7244310.3770460.5791730.024*
第68页0.84993 (13)0.41801 (9)0.58152 (8)0.0230 (3)
第69页0.88908 (13)0.46384 (10)0.61169 (9)0.0250 (3)
H69型0.9587430.4665460.6016670.030*
C70型0.82906 (13)0.50622 (9)0.65647 (9)0.0240 (3)
C71号机组0.72668 (12)0.50085 (9)0.66933 (8)0.0206 (3)
C720.38586 (13)0.39671 (10)0.81529 (9)0.0266 (4)
C73号机组0.42883 (15)0.31787 (10)0.85263 (10)0.0314 (4)
H73A型0.4999980.3138090.8605810.047*
H73B型0.4244370.2829780.8239940.047*
H73C型0.3895150.3064740.8971450.047*
抄送740.27127 (15)0.40266 (15)0.81441 (12)0.0474 (6)
H74A型0.2407220.3924140.8620480.071*
H74B型0.2592940.3667780.7892890.071*
H74C型0.2405480.4525820.7913260.071*
C75码0.40062 (16)0.45228 (10)0.85638 (10)0.0335 (4)
H75A型0.3704780.4399300.9039110.050*
H75B型0.3675080.5020300.8344590.050*
H75C型0.4733410.4504770.8571180.050*
C76号0.25979 (15)0.46869 (13)0.57090(12)0.0414 (5)
H76A型0.2490570.4209160.5985620.062*
H76B型0.2312410.4773930.5261550.062*
H76C型0.2261270.5079460.5955690.062*
77国集团1.01065 (15)0.36759 (13)0.53015 (12)0.0409 (5)
H77A型1.0320250.4146010.5107210.061*
H77B型1.0403160.3321490.5004690.061*
H77C型1.0338180.3482790.5767200.061*
C78号机组0.87709 (14)0.55480 (10)0.69058 (11)0.0319(4)
C79号0.83163 (18)0.63643 (11)0.66452 (14)0.0458(5)
H79A型0.8655540.6670070.6839880.069*
H79B型0.7588890.6461130.6790410.069*
H79C型0.8413670.6483990.6138680.069*
C80码0.99240 (16)0.54428 (13)0.67246 (13)0.0443 (5)
H80A型1.0061940.5597980.6223440.066*
H80B型1.0238010.4921440.6870240.066*
H80C型1.0207070.5741990.6964660.066*
C81号0.86080 (17)0.53374 (13)0.76978 (11)0.0416 (5)
H81A型0.8969730.4830540.7857860.062*
H81B型0.7881100.5372680.7835440.062*
H81C型0.8869220.5674570.7905750.062*
C82号机组0.56709 (14)0.62625 (10)0.82060 (9)0.0277 (4)
C83号0.62177 (16)0.58119 (11)0.87378 (10)0.0346 (4)
H830.6284600.5291430.8818500.042*
C84号机组0.66649 (17)0.61277 (13)0.91499 (11)0.0421 (5)
H84型0.7035040.5825290.9521450.051*
C85号机组0.65738 (18)0.68851 (13)0.90215(12)0.0431 (5)
H85型0.6883970.7100690.9305840.052*
C86号机组0.60366 (16)0.73313 (11)0.84842 (11)0.0363 (4)
H86型0.5989330.7850220.8398380.044*
C87号机组0.55628 (14)0.70283 (10)0.80662 (9)0.0288 (4)
C88号0.49204 (15)0.74914 (10)0.75185(10)0.0295 (4)
C89号0.42100 (18)0.81161 (11)0.76359 (11)0.0398 (5)
H89型0.4174690.8271260.8062250.048*
C90型0.35577 (19)0.85117 (12)0.71406 (12)0.0473 (6)
H900.3073180.8932240.7230520.057*
C91型0.36077(18)0.82976 (12)0.65144 (12)0.0450 (5)
H91型0.3146960.8563480.6179450.054美元*
C92公司0.43314 (17)0.76938 (11)0.63753 (11)0.0367 (4)
H92型0.4382760.7552140.5941130.044*
C930.49743 (14)0.73028 (9)0.68752 (9)0.0280 (4)
O1公司0.49191 (8)0.24720 (6)0.68828 (5)0.0188 (2)
氧气0.62194 (8)0.17553 (6)0.61614 (5)0.0176 (2)
臭氧0.55712 (8)0.11171 (6)0.72348 (6)0.0185(2)
O4号机组0.87391 (8)0.05584 (6)0.79991 (5)0.0175 (2)
O5公司0.75557(8)0.08119 (6)0.89670 (5)0.0181 (2)
O6公司0.88858 (8)0.15649 (6)0.85846 (5)0.0183 (2)
O7公司0.67415 (10)负极0.12389 (8)0.93804 (8)0.0405 (4)
O8号机组0.83014 (9)0.03127 (7)0.53423 (6)0.0279 (3)
O9号机组0.87726 (9)0.24214 (7)0.63851(6)0.0277 (3)
O10号机组0.68535 (9)0.30387 (6)0.87800 (5)0.0192 (2)
O11号机组0.78705 (8)0.36703 (6)0.77893 (6)0.0203 (2)
O12号机组0.60440 (8)0.39513 (6)0.78154 (5)0.0187 (2)
第13页0.66483 (9)0.54450 (6)0.71242 (6)0.0248 (2)
第14页0.51551 (10)0.59357 (7)0.78334 (7)0.0284 (3)
O15号机组0.57300 (10)0.67130 (7)0.67288 (6)0.0292 (3)
O16号机组0.36571 (10)0.46844 (7)0.55987 (7)0.0304 (3)
O17号机组0.90379 (9)0.37875(8)0.53378 (7)0.0309 (3)
第1页0.59867 (3)0.18802 (2)0.69550 (2)0.01480 (7)
第2页0.80453 (3)0.12767 (2)0.82633 (2)0.01506 (7)
第3页0.69419 (3)0.32232 (2)0.79428 (2)0.01578 (8)
第4页0.54796 (4)0.58775(2)0.70301 (2)0.02573 (9)
Rh1型0.70862 (2)0.21807(2)0.75367 (2)0.01398 (3)
上半年0.6205 (17)0.2069 (12)0.8086 (12)0.038 (6)*
C94号0.81565 (17)0.83512 (10)0.63087 (10)0.0601(7)
C95型0.79998 (15)0.81955 (10)0.56840 (11)0.0711 (9)
D95型0.7362050.8101530.5618050.085*
C96型0.8776 (2)0.81775 (12)0.51559 (9)0.0833 (10)
D96型0.8669090.8071130.4729010.100*
C97(C97)0.97093 (17)0.83150 (12)0.52525 (15)0.0923 (13)
第97页1.0239960.8302710.4891520.111*
C98(C98)0.98661(15)0.84707 (12)0.58771 (18)0.1020 (14)
D98型1.0503820.8564670.5943070.122*
C99码0.9090 (2)0.84887 (11)0.64052 (13)0.0929 (13)
D99型0.9196790.8595070.6832120.111*
100元0.7310(3)0.83474 (18)0.6851 (2)0.0997 (14)
D10A型0.7512660.8464120.7262760.150*
D10B型0.6719880.8717460.6680210.150*
D10C型0.7133450.7858180.6969710.150*
C101号机组0.0868 (2)0.72891(19)0.80410 (18)0.0514 (11)0.501 (3)
102元0.08049 (19)0.7024 (2)0.74536 (17)0.0455 (12)0.501 (3)
D102型0.0179860.7134630.7245600.055*0.501 (3)
103元0.1656 (2)0.65960 (19)0.71705(14)0.0407 (10)0.501 (3)
D103型0.1612320.6414640.6769060.049*0.501 (3)
104元0.2570 (2)0.64337 (17)0.74749 (16)0.0389 (11)0.501 (3)
D104号0.3151780.6141410.7281400.047*0.501 (3)
105元0.2634 (2)0.66991 (19)0.80623(17)0.0454 (10)0.501 (3)
D105型0.3258800.6588180.8270290.054美元*0.501 (3)
106元0.1783 (3)0.7127 (2)0.83454 (15)0.0488 (12)0.501 (3)
第106页0.1826340.7308170.8746850.059*0.501(3)
107元负极0.0019 (6)0.7740 (5)0.8369 (5)0.090 (2)0.501 (3)
D10D型0.0183880.7871190.8773790.134*0.501 (3)
D10E型负极0.0267040.8191390.8035050.134*0.501 (3)
D10F型负极0.0559120.7456680.8513860.134*0.501 (3)
108元0.1602 (5)0.6854 (4)0.7735 (3)0.0411 (15)0.249 (3)
109元0.1979 (4)0.6863 (4)0.8351 (4)0.0405 (18)0.249 (3)
第109页0.2655580.6620330.8441740.049*0.249 (3)
110元0.1367 (6)0.7228 (4)0.8834 (3)0.0535 (19)0.249 (3)
第110天0.1624950.7234020.9254980.064*0.249 (3)
第111页0.0377 (6)0.7583 (5)0.8701 (4)0.065 (2)0.249 (3)
第111天负极0.0041050.7832470.9031130.078*0.249 (3)
第112号0.0000 (5)0.7574 (5)0.8085 (4)0.070(2)0.249 (3)
第112页负极0.0676420.7817230.7994040.084*0.249 (3)
113元0.0612 (5)0.7210(5)0.7602 (3)0.050 (2)0.249 (3)
第113页0.0354200.7203540.7180790.060*0.249 (3)
C114号0.2247 (9)0.6495 (7)0.7252 (6)0.049 (3)0.249 (3)
D11A型0.1881040.6533220.6846210.073*0.249 (3)
D11B型0.2839010.6727500.7109050.073*0.249 (3)
D11C型0.2472600.5974020.7463120.073*0.249 (3)
C115号0.4748 (3)0.02926 (18)0.51899 (18)0.0431 (10)0.5
C116号0.5010 (3)负极0.04486 (19)0.55014 (15)0.0403 (17)0.5
第116天0.493059负极0.0596410.5991030.048*0.5
C117号0.5388 (3)负极0.09735 (16)0.50964 (19)0.0517 (11)0.5
D117号0.556675负极0.1480020.5309240.062*0.5
第118页0.5504 (4)负极0.07572 (19)0.43799 (19)0.064 (3)0.5
第118天0.576206负极0.1115930.4103130.076*0.5
C119号0.5242 (3)负极0.0016 (2)0.40685 (15)0.0586 (13)0.5
第119页0.5321200.0131780.3578790.070*0.5
120元0.4864 (3)0.05089(16)0.44734 (19)0.058 (2)0.5
第120天0.4685020.1015400.4260560.069*0.5
第121号0.4341 (7)0.0849 (5)0.5626 (4)0.061 (3)0.5
D12A型0.4195190.1341310.5328640.092*0.5
D12B型0.3714540.0737550.5891520.092*0.5
D12C型0.4843380.0836500.5944460.092*0.5
原子位移参数(2) 顶部
U型11U型22U型33U型12U型13U型23
C1类0.0165 (7)0.0192 (7)0.0213 (7)0.0018 (6)负极0.0056 (6)负极0.0041 (6)
指挥与控制0.0183 (8)0.0314 (9)0.0258 (8)负极0.0018 (7)负极0.0025 (6)负极0.0019 (7)
C3类0.0166 (8)0.0467 (12)0.0373 (10)负极0.0038 (8)负极0.0053(7)负极0.0047 (9)
补体第四成份0.0219 (9)0.0551 (13)0.0341 (10)负极0.0005 (8)负极0.0131 (8)负极0.0065 (9)
C5级0.0243 (9)0.0393 (10)0.0232 (8)0.0014 (7)负极0.0073 (7)负极0.0034 (7)
C6级0.0190 (7)0.0217 (8)0.0216(7)0.0005 (6)负极0.0038 (6)负极0.0034 (6)
抄送70.0225 (8)0.0207 (7)0.0164(7)负极0.0025 (6)负极0.0022 (6)负极0.0043 (6)
抄送80.0316 (9)0.0218(8)0.0201 (8)负极0.0018 (7)负极0.0033 (7)负极0.0016 (6)
C90.0389 (10)0.0259 (9)0.0201 (8)负极0.0104 (7)0.0016 (7)负极0.0018 (6)
C10号机组0.0281 (9)0.0338 (9)0.0216 (8)负极0.0106 (7)0.0042 (7)负极0.0071 (7)
C11号机组0.0212 (8)0.0271 (8)0.0197 (7)负极0.0027 (6)负极0.0008 (6)负极0.0056 (6)
第12项0.0218 (7)0.0185(7)0.0151 (7)负极0.0040 (6)负极0.0023 (6)负极0.0041 (6)
第13页0.0174 (7)0.0166 (7)0.0193 (7)负极0.0045 (6)负极0.0014 (6)负极0.0015 (6)
第14项0.0164 (7)0.0220 (8)0.0258 (8)负极0.0049 (6)0.0009 (6)负极0.0011 (6)
第15页0.0223 (8)0.0284(9)0.0303 (9)负极0.0091 (7)0.0034 (7)0.0051 (7)
第16号0.0242 (8)0.0218 (8)0.0299 (9)负极0.0057(7)负极0.0042 (7)0.0062 (7)
第17页0.0180 (7)0.0184 (7)0.0274 (8)负极0.0028 (6)负极0.0018 (6)负极0.0009 (6)
第18号0.0166 (7)0.0171 (7)0.0208 (7)负极0.0049 (6)负极0.0004 (6)负极0.0044 (6)
第19号0.0151 (7)0.0142 (7)0.0205 (7)负极0.0004 (5)0.0006 (5)负极0.0039 (5)
C20个0.0172 (7)0.0179 (7)0.0234 (8)负极0.0019 (6)负极0.0025 (6)负极0.0056(6)
C21型0.0218 (8)0.0201 (7)0.0202 (7)负极0.0002 (6)负极0.0011 (6)负极0.0064 (6)
C22型0.0177 (7)0.0246 (8)0.0202 (7)负极0.0006 (6)0.0028 (6)负极0.0048 (6)
第23页0.0153 (7)0.0178 (7)0.0205 (7)负极0.0009 (6)0.0000 (6)负极0.0021 (6)
C24型0.0167 (7)0.0152(7)0.0173 (7)负极0.0005 (5)负极0.0007 (5)负极0.0024 (5)
C25型0.0149(7)0.0267 (9)0.0319 (9)负极0.0047 (6)0.0023 (6)0.0017 (7)
C26型0.0192 (9)0.0457 (12)0.0532 (13)负极0.0067 (8)0.0076 (8)0.0114 (10)
C27型0.0225 (8)0.0327 (9)0.0301 (9)0.0004 (7)0.0014 (7)负极0.0061 (7)
第28页0.0192 (8)0.0362 (10)0.0440 (11)负极0.0088 (7)负极0.0043(7)负极0.0082 (8)
第29页0.0314 (10)0.0320 (10)0.0506 (12)负极0.0069 (8)负极0.0152 (9)0.0112 (9)
C30型0.0288 (9)0.0401 (10)0.0231 (8)负极0.0037 (8)负极0.0060 (7)负极0.0122 (7)
C31号机组0.0136 (7)0.0274 (8)0.0210 (7)负极0.0011 (6)负极0.0002(6)负极0.0019 (6)
C32号机组0.0164 (8)0.0303 (9)0.0329 (9)负极0.0055(7)负极0.0031 (6)负极0.0034 (7)
C33号机组0.0158 (8)0.0458 (11)0.0279 (9)负极0.0009 (7)0.0032 (7)负极0.0066 (8)
C34号机组0.0168 (8)0.0323 (9)0.0277 (9)0.0022 (7)负极0.0030 (6)0.0014 (7)
C35号0.0202 (7)0.0181 (7)0.0148 (7)负极0.0028 (6)0.0013 (6)0.0014 (5)
第36页0.0199 (8)0.0272 (8)0.0202 (7)负极0.0056 (6)0.0003 (6)0.0033 (6)
第37号0.0217 (8)0.0293(9)0.0263 (8)0.0005 (7)0.0065 (7)0.0048 (7)
第38页0.0323 (9)0.0279 (9)0.0217 (8)0.0004 (7)0.0078 (7)负极0.0016 (7)
第39号0.0311 (9)0.0269 (9)0.0181 (7)负极0.0041 (7)0.0013 (6)负极0.0035 (6)
C40型0.0219 (8)0.0209 (7)0.0151 (7)负极0.0036(6)0.0001 (6)0.0010 (6)
C41型0.0211 (8)0.0198 (7)0.0182(7)负极0.0031 (6)负极0.0035 (6)负极0.0022 (6)
C42型0.0294 (9)0.0292 (9)0.0167 (7)负极0.0065 (7)负极0.0042 (6)负极0.0012 (6)
C43型0.0300 (9)0.0324 (9)0.0231 (8)负极0.0048 (7)负极0.0120 (7)负极0.0006 (7)
C44型0.0206 (8)0.0331 (9)0.0311 (9)负极0.0009 (7)负极0.0091 (7)负极0.0060 (7)
C45型0.0196 (8)0.0274 (8)0.0232 (8)负极0.0035 (6)负极0.0021 (6)负极0.0060(6)
C46型0.0212 (8)0.0185 (7)0.0169 (7)负极0.0043 (6)负极0.0054 (6)负极0.0016 (6)
C47型0.0188 (7)0.0180 (7)0.0187 (7)负极0.0004 (6)负极0.0059 (6)负极0.0006 (6)
C48型0.0314 (9)0.0175 (7)0.0149 (7)负极0.0044 (6)负极0.0025 (6)负极0.0028 (6)
第49条0.0288 (9)0.0257(8)0.0209(8)负极0.0039 (7)负极0.0003 (6)负极0.0023 (6)
C50元0.0421 (11)0.0317(10)0.0258 (9)负极0.0027 (8)0.0041 (8)负极0.0117 (7)
第51页0.0494 (12)0.0390 (11)0.0320 (10)负极0.0090 (9)负极0.0020(9)负极0.0200 (8)
C52型0.0371 (10)0.0382 (10)0.0324 (9)负极0.0105 (8)负极0.0042 (8)负极0.0162 (8)
第53页0.0284 (9)0.0228 (8)0.0206(7)负极0.0051 (7)负极0.0036 (6)负极0.0059 (6)
第54页0.0232 (8)0.0223 (8)0.0230 (8)负极0.0057(6)负极0.0036 (6)负极0.0058 (6)
C55级0.0284 (9)0.0358 (10)0.0269 (9)负极0.0069 (8)负极0.0089 (7)负极0.0068 (7)
第56页0.0223(9)0.0382 (10)0.0398 (10)负极0.0035 (8)负极0.0101 (8)负极0.0064 (8)
第57页0.0221 (8)0.0372 (10)0.0355 (10)负极0.0071 (7)0.0018 (7)负极0.0106 (8)
第58页0.0230 (8)0.0315 (9)0.0239 (8)负极0.0089 (7)负极0.0006 (6)负极0.0061 (7)
第59页0.0202 (8)0.0198 (7)0.0232 (8)负极0.0065 (6)负极0.0044 (6)负极0.0025 (6)
60元0.0193(7)0.0151 (7)0.0187 (7)0.0000 (6)负极0.0028 (6)负极0.0029 (5)
C61型0.0195 (8)0.0187 (7)0.0242 (8)负极0.0012 (6)0.0011 (6)负极0.0033 (6)
第62页0.0168 (7)0.0230 (8)0.0314 (9)负极0.0011 (6)负极0.0029 (6)负极0.0025 (7)
第63页0.0213 (8)0.0196 (8)0.0264 (8)0.0003(6)负极0.0070 (6)负极0.0021 (6)
第64页0.0233 (8)0.0174 (7)0.0198(7)负极0.0018 (6)负极0.0022 (6)负极0.0022 (6)
第65页0.0181 (7)0.0138 (7)0.0203 (7)0.0008 (5)负极0.0010 (6)负极0.0048 (5)
C66型0.0196 (7)0.0154 (7)0.0161 (7)负极0.0008 (6)负极0.0013 (6)0.0005 (5)
第67页0.0216 (8)0.0204 (7)0.0171 (7)负极0.0007 (6)负极0.0023 (6)负极0.0026(6)
第68页0.0225 (8)0.0229 (8)0.0182 (7)0.0022 (6)0.0011 (6)负极0.0010 (6)
第69页0.0188 (8)0.0255 (8)0.0270 (8)负极0.0043 (6)0.0008 (6)0.0008 (7)
C70型0.0245 (8)0.0200 (8)0.0261 (8)负极0.0055 (6)负极0.0029 (6)负极0.0004 (6)
C71号机组0.0227 (8)0.0167(7)0.0201 (7)负极0.0011 (6)负极0.0001 (6)负极0.0024 (6)
C72号机组0.0209 (8)0.0284(9)0.0260 (8)负极0.0022 (7)0.0053 (6)负极0.0027 (7)
C73号机组0.0344(10)0.0263 (9)0.0299 (9)负极0.0084 (7)0.0083 (7)负极0.0023 (7)
抄送740.0230 (10)0.0718 (16)0.0390 (11)负极0.0099 (10)0.0076 (8)0.0013 (11)
C75码0.0404(11)0.0264 (9)0.0278 (9)负极0.0005 (8)0.0104 (8)负极0.0068 (7)
C76号0.0265 (10)0.0479 (12)0.0464 (12)负极0.0111 (9)负极0.0171 (9)0.0094 (10)
77国集团0.0230 (9)0.0522 (13)0.0422 (11)0.0027 (9)0.0082(8)负极0.0141 (10)
C78号机组0.0283 (9)0.0268 (9)0.0442 (11)负极0.0103 (7)负极0.0043 (8)负极0.0092 (8)
C790.0417 (12)0.0263 (10)0.0726 (16)负极0.0134 (9)负极0.0074 (11)负极0.0084(10)
C80码0.0299 (10)0.0455 (12)0.0644 (15)负极0.0159 (9)负极0.0051 (10)负极0.0167 (11)
C81号0.0436(12)0.0477 (12)0.0425 (11)负极0.0161 (10)负极0.0087 (9)负极0.0179 (10)
C82号机组0.0288 (9)0.0263(9)0.0257(8)负极0.0045 (7)0.0071 (7)负极0.0066 (7)
C83号0.0366 (10)0.0301 (10)0.0313 (9)负极0.0028 (8)0.0017 (8)负极0.0003 (8)
C84号机组0.0426 (12)0.0470 (12)0.0328 (10)负极0.0039 (10)负极0.0045 (9)负极0.0040 (9)
C85号机组0.0455(12)0.0494 (13)0.0383(11)负极0.0102 (10)负极0.0028 (9)负极0.0165 (10)
C86号机组0.0427(11)0.0308 (10)0.0362 (10)负极0.0071 (8)0.0045 (8)负极0.0128 (8)
C87号机组0.0321 (9)0.0260 (9)0.0256 (8)负极0.0025 (7)0.0063 (7)负极0.0075 (7)
C88号0.0353 (10)0.0200 (8)0.0293 (9)负极0.0021 (7)0.0047 (7)负极0.0042 (7)
C89号0.0521 (13)0.0257 (9)0.0353(10)0.0039 (9)0.0041 (9)负极0.0087 (8)
C90型0.0550 (14)0.0264(10)0.0487 (13)0.0119 (9)0.0026 (11)负极0.0067 (9)
C91型0.0495 (13)0.0300 (10)0.0464 (12)0.0066 (9)负极0.0095 (10)0.0001 (9)
C92公司0.0474 (12)0.0261(9)0.0331 (10)负极0.0021 (8)负极0.0035 (9)负极0.0042 (8)
C930.0337 (9)0.0170 (8)0.0297 (9)负极0.0019 (7)0.0045 (7)负极0.0046 (7)
O1公司0.0152 (5)0.0217 (5)0.0180 (5)0.0017 (4)负极0.0036 (4)负极0.0052 (4)
氧气0.0187 (5)0.0173 (5)0.0153 (5)负极0.0012 (4)负极0.0012 (4)负极0.0029 (4)
臭氧0.0155 (5)0.0184 (5)0.0206 (5)负极0.0047 (4)负极0.0030(4)0.0001 (4)
O4号机组0.0153 (5)0.0191 (5)0.0163 (5)0.0000 (4)负极0.0016 (4)负极0.0030 (4)
O5公司0.0183 (5)0.0192 (5)0.0157 (5)负极0.0046 (4)0.0003 (4)负极0.0014 (4)
O6公司0.0188 (5)0.0211 (5)0.0146 (5)负极0.0059 (4)负极0.0036(4)0.0002 (4)
O7公司0.0272 (7)0.0363 (8)0.0433 (8)负极0.0047 (6)负极0.0028(6)0.0207 (6)
O8号机组0.0237 (6)0.0411 (7)0.0192 (6)负极0.0031 (5)负极0.0011 (5)负极0.0104 (5)
O9号机组0.0204 (6)0.0351 (7)0.0226 (6)负极0.0034 (5)0.0033 (5)负极0.0002 (5)
O10号机组0.0252 (6)0.0191 (5)0.0142 (5)负极0.0065 (4)负极0.0021 (4)负极0.0027 (4)
O11号机组0.0199(5)0.0211 (5)0.0198 (5)负极0.0066 (4)负极0.0037 (4)0.0001 (4)
O12号机组0.0197 (5)0.0181 (5)0.0167 (5)负极0.0002 (4)负极0.0019 (4)负极0.0038 (4)
O13号机组0.0244 (6)0.0207 (6)0.0305 (6)负极0.0018 (5)负极0.0011(5)负极0.0111 (5)
O14号机组0.0298 (7)0.0222 (6)0.0313(6)负极0.0051 (5)0.0049 (5)负极0.0058 (5)
O15号机组0.0359 (7)0.0197 (6)0.0277 (6)负极0.0005 (5)0.0055 (5)负极0.0056 (5)
O16号机组0.0240 (6)0.0353 (7)0.0297 (6)负极0.0049 (5)负极0.0113 (5)0.0021 (5)
O17号机组0.0225 (6)0.0384 (7)0.0287 (6)0.0015(5)0.0054 (5)负极0.0121 (5)
第1页0.01251 (17)0.01612 (18)0.01463 (17)负极0.00149 (13)负极0.00114 (13)负极0.00211 (13)
第2页0.01368 (17)0.01664 (18)0.01351 (16)负极0.00189 (14)负极0.00121 (13)负极0.00131 (13)
第3页0.01680 (18)0.01565(18)0.01418 (17)负极0.00267 (14)负极0.00147 (13)负极0.00195 (13)
第4页0.0258(2)0.0190 (2)0.0313 (2)0.00000 (17)负极0.00118 (18)负极0.00767 (17)
Rh1型0.01282 (6)0.01477 (6)0.01325 (6)负极0.00160 (4)负极0.00098 (4)负极0.00170 (4)
C94号0.0768 (19)0.0263 (11)0.0703 (18)负极0.0067(12)0.0020 (15)负极0.0032 (11)
C95型0.106 (3)0.0379 (14)0.0603(17)0.0017 (15)负极0.0111 (17)负极0.0056 (12)
C96型0.104 (3)0.0506 (17)0.079 (2)负极0.0046 (18)0.007 (2)0.0022 (15)
C97(C97)0.082 (3)0.0433 (17)0.133 (4)负极0.0092 (16)0.021 (2)0.0008 (19)
C98(C98)0.086 (3)0.051 (2)0.168 (5)负极0.0130 (18)负极0.019 (3)负极0.017 (2)
C99码0.094 (3)0.0404 (16)0.148(4)负极0.0042 (17)负极0.042 (3)负极0.016(2)
100元0.134 (3)0.0449 (17)0.099 (3)负极0.0099 (19)0.050 (2)负极0.0101 (17)
C101号机组0.042 (2)0.051 (2)0.065 (2)负极0.0079(18)负极0.001 (2)负极0.021 (2)
102元0.030 (2)0.055 (3)0.053(3)负极0.0035 (19)负极0.0101 (19)负极0.014 (2)
103元0.036 (2)0.055 (2)0.034 (2)负极0.015 (2)负极0.0036 (18)负极0.0082 (18)
104元0.019 (2)0.048 (2)0.040 (2)负极0.0048 (18)负极0.0023 (17)0.010 (2)
105元0.033 (2)0.052 (2)0.050 (2)负极0.0132 (19)负极0.0098 (18)负极0.0017 (19)
106元0.051 (3)0.052 (3)0.054 (2)负极0.019 (2)负极0.007 (2)负极0.022 (2)
107元0.065(4)0.096 (5)0.126 (6)0.002 (4)负极0.004 (4)负极0.078 (5)
108元0.035 (3)0.044 (3)0.044 (3)负极0.009 (3)负极0.009 (3)负极0.003(3)
109元0.043 (4)0.037 (4)0.046 (3)负极0.018(3)负极0.015 (3)负极0.001 (3)
110元0.067 (4)0.051 (4)0.054 (4)负极0.023 (3)负极0.012 (4)负极0.019 (3)
第111页0.078 (5)0.070 (5)0.054 (4)0.003(4)负极0.020 (4)负极0.037 (4)
第112号0.065(4)0.080 (5)0.059 (4)0.011 (4)负极0.018 (4)负极0.022 (4)
113元0.047 (4)0.061 (4)0.040 (4)0.005(3)负极0.013 (3)负极0.019 (3)
C114号0.029 (5)0.059(5)0.040 (5)0.007 (5)0.002 (4)0.009 (4)
C115号0.032 (2)0.054 (3)0.055 (2)负极0.0189 (19)0.0003 (18)负极0.027 (2)
C116号0.040 (3)0.044 (3)0.043 (3)负极0.014 (3)负极0.011 (3)负极0.011 (3)
C117号0.051 (3)0.042 (2)0.065(3)负极0.013 (2)负极0.002 (2)负极0.012 (2)
118元0.061 (4)0.064 (5)0.070 (5)负极0.021(4)0.015 (4)负极0.027 (4)
C119号0.069 (3)0.059 (3)0.050 (3)负极0.021 (3)0.015 (2)负极0.018 (2)
120元0.053 (4)0.058(4)0.060(5)负极0.019 (3)0.017 (3)负极0.013 (4)
第121号0.064(4)0.065 (5)0.070 (5)负极0.016 (4)负极0.001 (4)负极0.045 (4)
几何参数(λ,º) 顶部
C1-C2类1.384 (2)C67至C681.380 (2)
C1-O1型1.3925 (18)C67-H67型0.9500
C1-C6号机组1.397 (2)第68页至第17页1.375 (2)
C2-C3型1.388 (2)C68-C69型1.384 (3)
C2-H2型0.9500C69-C701.396 (2)
C3-C4型1.381 (3)C69-H69型0.9500
C3-H3型0.9500C70-C71型1.400 (2)
C4-C5型1.379 (3)C70-C78型1.546 (2)
C4-H4型0.9500C71-O13号机组1.3972 (19)
C5至C61.400 (2)C72至C751.529 (3)
C5-H5型0.9500C72至C741.534 (3)
C6至C71.475 (2)C72至C731.535 (3)
C7-C12号机组1.393 (2)C73-H73A型0.9800
C7-C8号机组1.401 (2)C73-H73B型0.9800
C8-C9型1.381 (3)C73-H73C型0.9800
C8-H8型0.9500C74-H74A型0.9800
C9-C10型1.387 (3)C74-H74B号0.9800
C9-H90.9500C74-H74C号0.9800
C10-C11号机组1.387 (2)C75-H75A型0.9800
C10-H10型0.9500C75-H75B型0.9800
C11-C12号机组1.382 (2)C75-H75C型0.9800
C11-H11型0.9500C76-O16号1.423 (2)
C12-O21.3911 (18)C76-H76A型0.9800
C13至C181.392 (2)C76-H76B型0.9800
C13-O3型1.3974 (18)C76-H76C型0.9800
C13至C141.416 (2)C77-O171.411 (2)
C14-C15号1.386 (2)C77-H77A型0.9800
C14-C25型1.538 (2)C77-H77B型0.9800
C15至C161.387 (2)C77-H77C型0.9800
C15-H15型0.9500C78-C79号1.532 (3)
C16-C17号1.375 (2)C78至C811.535 (3)
C16-O7型1.376 (2)C78-C80型1.537 (3)
C17-C18型1.403 (2)C79-H79A型0.9800
C17-H17型0.9500C79-H79B型0.9800
第18页至第19页1.493 (2)C79-H79C型0.9800
C19-C20型1.395 (2)C80-H80A型0.9800
C19-C24号1.397 (2)C80-H80B型0.9800
C20-C21型1.381 (2)C80-H80C型0.9800
C20至H200.9500C81-H81A型0.9800
C21-O8型1.3682 (19)C81-H81B型0.9800
C21-C22型1.392 (2)C81-H81C型0.9800
C22-C23型1.391 (2)C82至C831.382 (3)
C22-H22型0.9500C82-C87号1.395 (3)
C23-C24型1.404(2)C82-O14号1.396 (2)
C23-C31型1.540 (2)C83至C841.379 (3)
C24-O41.4040 (18)C83-H83号0.9500
C25-C27型1.534 (3)C84至C851.382 (3)
C25-C28型1.534 (3)C84-H84号0.9500
C25-C26型1.538 (2)C85-C86号1.380 (3)
C26-H26A型0.9800C85-H85型0.9500
C26-H26B型0.9800C86至C871.394 (3)
C26-H26C型0.9800C86-H86号0.9500
C27-H27A型0.9800C87-C88号1.479 (3)
C27-H27B型0.9800C88-C93号1.392 (3)
C27-H27C型0.9800C88-C89号1.396 (3)
C28-H28A型0.9800C89至C901.382 (3)
C28-H28B0.9800C89-H89号0.9500
C28-H28C型0.9800C90-C911.383 (3)
C29-O7型1.406 (2)C90-H90型0.9500
C29-H29A型0.9800C91-C921.388 (3)
C29-H29B型0.9800C91-H91型0.9500
C29-H29C型0.9800C92-C931.378 (3)
C30-O8型1.424 (2)C92-H92型0.9500
C30-H30A型0.9800C93-O15型1.396 (2)
C30-H30B型0.9800O1-P1号机组1.6237 (11)
C30-H30C型0.9800氧气-P11.6289(11)
C31至C321.530 (2)O3-P1型1.6258 (11)
C31-C331.532(2)O4-P2型1.6271 (11)
C31至C341.535 (2)O5-P2型1.6270 (11)
C32-H32A型0.9800O6-P2型1.6179 (11)
C32-H32B型0.9800O10-P3型1.6168 (11)
C32-H32C型0.9800O11-P3型1.6293 (11)
C33-H33A型0.9800第12页至第3页1.6221 (11)
C33-H33B型0.9800O13-P4型1.6269 (13)
C33-H33C型0.9800O14-P4型1.6237 (13)
C34-H34A型0.9800O15-P4型1.6579 (13)
C34-H34B型0.9800第1页-第1页2.2325 (4)
C34-H34C型0.9800第2页-Rh12.2572(4)
C35-C361.384 (2)第3页-第1页2.2600 (4)
C35-O5型1.3922 (19)Rh1-H1型1.53 (2)
C35-C40型1.392 (2)C94-C95型1.3900
C36-C37型1.387 (2)C94-C991.3900
C36-H36细胞0.9500C94-C1001.472 (4)
C37-C38型1.383 (3)C95-C961.3900
C37小时37分0.9500C95-D95型0.9500
C38-C39型1.382 (3)C96-C97型1.3900
C38-H38型0.9500C96至D960.9500
C39-C40型1.397 (2)C97-C98型1.3900
C39-H39型0.9500C97-D97型0.9500
C40-C41型1.475 (2)C98-C991.3900
C41-C46型1.393 (2)C98-D98型0.9500
C41-C42型1.398 (2)C99-D99型0.9500
C42-C43型1.379 (3)C100-D10A0.9800
C42-H42型0.9500C100-D10B型0.9800
C43-C44型1.384 (3)C100-D10C型0.9800
C43-H43型0.9500C101-C102号机组1.3900
C44-C45型1.387 (2)C101-C1061.3900
C44-H44型0.9500C101-C1071.483 (7)
C45-C46型1.383 (2)C102至C1031.3900
C45-H45型0.9500C102-D102号0.9500
C46-O6型1.3935 (18)C103-C104年1.3900
C47-O9型1.135 (2)C103-D1030.9500
C47-Rh1型1.9227 (16)C104-C105号机组1.3900
C48-C491.383 (2)C104-D104号0.9500
C48-C53型1.392 (2)C105-C106号1.3900
第四十八条至第十条1.3943 (18)C105-D1050.9500
C49-C50型1.388 (3)C106-D106号0.9500
C49-H49型0.9500C107-D10D型0.9800
C50-C511.381 (3)C107-D10E型0.9800
C50-H50型0.9500C107-D10F段0.9800
C51-C521.379 (3)C108至C1091.3900
C51-H51型0.9500C108-C113号1.3900
C52-C531.403 (2)C108-C114号1.403 (12)
C52-H52型0.9500C109至C1101.3900
C53至C541.476 (2)C109-D109号0.9500
C54-C551.397 (2)C110-C111号1.3900
C54-C591.398 (2)C110-D110型0.9500
C55-C561.379 (3)C111-C112号1.3900
C55-H55型0.9500C111-D111号0.9500
C56-C571.383 (3)C112-C113号1.3900
C56-H56型0.9500C112-D112号0.9500
C57-C581.388 (3)C113-D113号0.9500
C57-H57型0.9500C114-D11A号0.9800
C58-C591.380 (2)C114-D11B号0.9800
C58-H58型0.9500C114-D11C型0.9800
C59-O11号1.3892 (19)C115-C116号1.3900
C60-C61型1.400 (2)C115-C120型1.3900
C60-C65型1.400 (2)2015年至2021年1.484 (7)
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C6-C7-C12-O2负极4.5 (2)C87-C82-C83-C84号0.6 (3)
C18-C13-C14-C154.6 (2)O14-C82-C83-C84号负极174.73 (17)
O3至C13至C14至C15179.17 (15)C82-C83-C84-C85号负极0.9 (3)
C18-C13-C14-C25负极172.95 (15)C83-C84-C85-C86号0.1 (3)
O3-C13-C14-C25型1.7 (2)C84-C85-C86-C87号0.9 (3)
C13-C14-C15-C16负极2.3 (3)C85-C86-C87-C82号负极1.1 (3)
C25-C14-C15-C16175.28 (17)C85-C86-C87-C88号175.52 (19)
C14-C15-C16-C17负极1.0 (3)C83-C82-C87-C86号0.4 (3)
C14-C15-C16-O7负极179.87(17)O14-C82-C87-C86号175.67 (16)
O7-C16-C17-C18型负极179.04 (17)C83-C82-C87-C88负极176.36 (17)
C15-C16-C17-C182.2 (3)O14-C82-C87-C88号负极1.1 (2)
O3-C13-C18-C17型负极177.95 (14)C86-C87-C88-C93号138.6 (2)
C14-C13-C18-C17负极3.5 (2)C82-C87-C88-C93号负极44.8 (3)
O3-C13-C18-C19型负极3.3 (2)C86-C87-C88-C89号负极44.0 (3)
C14-C13-C18-C19171.24 (15)C82-C87-C88-C89号132.6 (2)
C16-C17-C18-C130.0(2)C93-C88-C89-C902.7 (3)
C16-C17-C18-C19负极175.17 (15)C87-C88-C89-C90号负极174.8 (2)
C13-C18-C19-C20负极57.3 (2)C88-C89-C90-C91号负极0.7 (4)
C17-C18-C19-C20117.56 (16)C89-C90-C91-C92号负极1.6 (4)
C13-C18-C19-C24130.59 (17)C90-C91-C92-C931.8 (3)
C17-C18-C19-C24负极54.5 (2)C91-C92-C93-C880.2 (3)
C24-C19-C20-C21型1.1 (2)C91-C92-C93-O15负极177.48 (19)
C18-C19-C20-C21型负极171.10 (14)C89-C88-C93-C92号负极2.4 (3)
C19-C20-C21-O8负极177.46 (15)C87-C88-C93-C92号175.04 (18)
C19-C20-C21-C22型4.9 (2)C89-C88-C93-O15号175.30 (17)
O8-C21-C22-C23型176.80 (15)C87-C88-C93-O15号负极7.2 (3)
C20-C21-C22-C23型负极5.4 (3)C2-C1-O1-P1121.05 (15)
C21-C22-C23-C24负极0.3 (2)C6-C1-O1-P1负极65.25 (19)
C21-C22-C23-C31177.82 (15)C11-C12-O2-P1110.45 (14)
C20-C19-C24-O4型173.79 (13)C7-C12-O2-P1负极74.80 (16)
C18-C19-C24-O4型负极14.1 (2)C18-C13-O3-P1负极56.55 (19)
C20-C19-C24-C23型负极7.0 (2)C14-C13-O3-P1128.80 (14)
C18-C19-C24-C23型165.06 (14)C19-C24-O4-P2负极62.22 (17)
C22-C23-C24-C196.5 (2)C23-C24-O4-P2型118.58 (13)
C31-C23-C24-C19负极171.59(14)C36-C35-O5-P2103.54 (14)
C22-C23-C24-O4型负极174.29 (14)C40-C35-O5-P2负极78.83 (15)
C31-C23-C24-O4型7.6 (2)C45-C46-O6-P2120.59 (14)
C15-C14-C25-C27114.46 (18)C41-C46-O6-P2负极65.06 (19)
C13-C14-C25-C27型负极68.1 (2)C17-C16-O7-C29负极6.2 (3)
C15-C14-C25-C28负极122.95 (18)C15-C16-O7-C29型172.64 (18)
C13-C14-C25-C28型54.5 (2)C20-C21-O8-C30型1.4 (2)
C15-C14-C25-C26负极4.7 (2)C22-C21-O8-C30型179.10 (15)
C13-C14-C25-C26型172.79 (18)C49-C48-O10-P3117.57 (14)
C22-C23-C31-C32109.21 (17)C53-C48-O10-P3负极69.48(19)
C24-C23-C31-C32负极72.75 (19)C58-C59-O11-P3109.54 (15)
C22-C23-C31-C33负极10.5 (2)C54-C59-O11-P3负极76.13 (17)
C24-C23-C31-C33167.54 (15)C61-C60-O12-P3113.49 (14)
C22-C23-C31-C34型负极128.68 (16)C65-C60-O12-P3负极71.29 (17)
C24-C23-C31-C3449.3 (2)C70-C71-O13-P4140.53 (13)
O5-C35-C36-C37型179.84 (14)C66-C71-O13-P4型负极43.4 (2)
C40-C35-C36-C372.3 (2)C83-C82-O14-P4号机组负极111.33 (17)
C35-C36-C37-C38负极0.7 (2)C87-C82-O14-P4号73.18 (19)
C36-C37-C38-C39负极1.3 (3)C92-C93-O15-P4负极99.77 (18)
C37-C38-C39-C401.8 (3)C88-C93-O15-P4型82.43 (19)
C36-C35-C40-C39负极1.8 (2)C62-C63-O16-C762.1 (3)
O5-C35-C40-C39型负极179.30 (14)C64-C63-O16-C76负极176.72 (17)
C36-C35-C40-C41175.77 (15)C67-C68-O17-C77负极161.75 (16)
O5-C35-C40-C41型负极1.8 (2)C69-C68-O17-C7718.8(2)
C38-C39-C40-C35负极0.3 (2)C1-O1-P1-O3负极69.81 (13)
C38-C39-C40-C41负极177.82 (15)C1-O1-P1-O225.75 (13)
C35-C40-C41-C4642.8 (2)C1-O1-P1-Rh1型159.97 (11)
C39-C40-C41-C46负极139.72 (17)C13-O3-P1-O1负极134.97(12)
C35-C40-C41-C42负极134.81 (17)C13-O3-P1-O2124.39 (13)
C39-C40-C41-C4242.6 (2)C13-O3-P1-Rh1型负极9.31 (14)
C46-C41-C42-C43负极1.1 (3)C12-O2-P1-O161.61 (12)
C40-C41-C42-C43176.69 (16)C12-O2-P1-O3162.76 (11)
C41-C42-C43-C440.9 (3)C12-O2-P1-Rh1型负极65.95 (12)
C42-C43-C44-C450.2 (3)C46-O6-P2-O5型23.49 (13)
C43-C44-C45-C46负极1.1 (3)C46-O6-P2-O4型负极74.13 (13)
C44-C45-C46-C411.0 (3)C46-O6-P2-Rh1型154.98 (11)
C44-C45-C46-O6175.23 (15)C35-O5-P2-O664.68 (11)
C42-C41-C46-C450.1 (2)C35-O5-P2-O4166.79 (10)
C40-C41-C46-C45负极177.57 (15)C35-O5-P2-Rh1负极60.82 (11)
C42-C41-C46-O6负极173.99 (14)C24-O4-P2-O6型负极134.54(11)
C40-C41-C46-O68.3 (2)C24-O4-P2-O5型124.21 (11)
C53-C48-C49-C500.0 (3)C24-O4-P2-Rh1型负极8.87 (12)
O10-C48-C49-C50型172.80 (15)C48-O10-P3-O12型负极61.69 (13)
C48-C49-C50-C510.4 (3)C48-O10-P3-O11型35.82 (14)
C49-C50-C51-C52负极0.1 (3)C48-O10-P3-Rh1型163.45 (11)
C50-C51-C52-C53负极0.7 (3)C60-O12-P3-O10负极145.21 (12)
C49-C48-C53-C52负极0.7 (3)C60-O12-P3-O11113.45 (12)
O10-C48-C53-C52型负极173.36 (15)C60-O12-P3-Rh1型负极21.42 (14)
C49-C48-C53-C54177.79 (16)C59-O11-P3-O1053.92 (12)
O10-C48-C53-C545.2 (2)C59-O11-P3-O12154.33 (12)
C51-C52-C53-C481.1 (3)C59-O11-P3-Rh1型负极66.72 (12)
C51-C52-C53-C54负极177.48 (18)C82-O14-P4-O1356.31 (14)
C48-C53-C54-C55负极140.80 (18)C82-O14-P4-O15号负极41.83 (14)
C52-C53-C54-C5537.7 (3)C71-O13-P4-O14号156.89 (13)
C48-C53-C54-C5942.1 (2)C71-O13-P4-O15号负极103.00 (13)
C52-C53-C54-C59负极139.37(18)C93-O15-P4-O14负极51.64 (14)
C59-C54-C55-C560.8 (3)C93-O15-P4-O13负极150.51 (13)
C53-C54-C55-C56负极176.33 (17)C99-C94-C95-C960
C54-C55-C56-C570.3(3)C100-C94-C95-C96负极178.8 (2)
C55-C56-C57-C58负极0.8 (3)C94-C95-C96-C970
C56-C57-C58-C590.2 (3)C95-C96-C97-C980
C57-C58-C59-O11175.17 (15)C96-C97-C98-C990
C57-C58-C59-C541.0 (3)C97-C98-C99-C940
C55-C54-C59-C58负极1.5 (2)C95-C94-C99-C980
C53-C54-C59-C58175.65 (16)C100-C94-C99-C98178.8 (2)
C55-C54-C59-O11负极175.62 (15)C106-C101-C102-C1030
C53-C54-C59-O111.5 (2)C107-C101-C102-C103负极179.3 (6)
C65-C60-C61-C625.2 (2)C101-C102-C103-C1040
O12-C60-C61-C62型负极179.67(14)C102-C103-C104-C1050
C65-C60-C61-C72负极172.12 (15)C103-C104-C105-C1060
O12-C60-C61-C72型3.0 (2)C104-C105-C106-C1010
C60-C61-C62-C630.4 (2)C102-C101-C106-C1050
C72-C61-C62-C63号177.87 (16)C107-C101-C106-C105179.3 (5)
C61-C62-C63-O16177.17 (16)C113-C108-C109-C1100
C61-C62-C63-C64负极4.1 (3)C114-C108-C109-C110178.6 (8)
O16-C63-C64-C65型负极179.00(14)C108-C109-C110-C1110
C62-C63-C64-C652.2 (2)C109-C110-C111-C1120
C63-C64-C65-C603.3 (2)C110-C111-C112-C1130
C63-C64-C65-C66负极175.42 (14)C111-C112-C113-C1080
C61-C60-C65-C64负极7.2 (2)C109-C108-C113-C1120
O12-C60-C65-C64型177.68 (13)C114-C108-C113-C112负极178.6 (9)
C61-C60-C65-C66171.49 (14)C120-C115-C116-C1170
O12-C60-C65-C66型负极3.6 (2)C121-C115-C116-C117179.7 (6)
C64-C65-C66-C67负极60.49 (19)C115-C116-C117-C1180
C60-C65-C66-C67120.80 (17)C116-C117-C118-C1190
C64-C65-C66-C71116.88 (17)C117-C118-C119-C1200
C60-C65-C66-C71负极61.8(2)C118-C119-C120-C1150
C71-C66-C67-C68号2.6 (2)C116-C115-C120-C1190
C65-C66-C67-C68负极179.96 (14)C121-C115-C120-C119负极179.7 (6)
C66-C67-C68-O17负极176.85 (14)
 

工具书类

第一次引用Börner,A.&Franke,R.(2016)。氢甲酰化,基础,过程和在有机合成中的应用韦恩海姆:Wiley-VCH。 谷歌学者
第一次引用布鲁克(2016)。SADABS公司.Bruker AXS Inc.,美国威斯康星州麦迪逊谷歌学者
第一次引用布鲁克(2019)。4月3日圣保罗.Bruker AXS Inc.,美国威斯康星州麦迪逊谷歌学者
第一次引用Leidecker,B.N.,Kubis,C.,Spannenberg,A.,Franke,R.&Börner,A.(2019年)。IUCr数据4,x191636谷歌学者
第一次引用Moasser,B.,Gladfelter,W.L.&Roe,D.C.(1995年)。有机计量学14, 3832–3838. 交叉参考 中国科学院 科学网 谷歌学者
第一次引用Mormul,J.、Mulzer,M.、Rosendahl,T.、Rominger,F.、Limbach,M.和Hofmann,P.(2015)。有机计量学34,第4102页至第4108页科学网 CSD公司 交叉参考 中国科学院 谷歌学者
第一次引用Rooy,A.van,Kamer,P.C.J.,van Leeuwen,P.W.N.M.,Goubitz,K.,Fraanje,J.,Veldman,N.&Spek,A.L.(1996)。有机计量学15, 835–847. 谷歌学者
第一次引用Selent,D.、Spannenberg,A.和Börner,A.(2012)。《水晶学报》。E类68,m488CSD公司 交叉参考 IUCr日志 谷歌学者
第一次引用Selent,D.、Spannenberg,A.和Börner,A.(2013)。《水晶学报》。E类69,m14CSD公司 交叉参考 IUCr日志 谷歌学者
第一次引用Sheldrick,G.M.(2008)。《水晶学报》。A类64, 112–122. 科学网 交叉参考 中国科学院 IUCr日志 谷歌学者
第一次引用Sheldrick,G.M.(2015年).《水晶学报》。A类71,3-8科学网 交叉参考 IUCr日志 谷歌学者
第一次引用Sheldrick,G.M.(2015年b条).《水晶学报》。C类71,3-8科学网 交叉参考 IUCr日志 谷歌学者
第一次引用Spek,A.L.(2015)。《水晶学报》。C类71,9-18科学网 交叉参考 IUCr日志 谷歌学者
第一次引用Veen,L.A.van der,Boele,M.D.K.,Bregman,F.R.,Kamer,P.C.J.,van Leeuwen,P.W.N.M.,Goubitz,K.,Fraanje,J.,Schenk,H.&Bo,C.(1998)。美国化学杂志。索克。 120, 11616–11626. 谷歌学者
第一次引用Westrip,S.P.(2010年)。J.应用。克里斯特。 43, 920–925. 科学网 交叉参考 中国科学院 IUCr日志 谷歌学者

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