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在标题复合体中,{[Cu(C8H(H)12N个O(运行)2)(C)5H(H)8N) ]否·H(H)2O}(O)n个,铜原子由两个[(3,5-二甲基-1H(H)-吡唑-1-基)甲基氨基]乙酸根阴离子和一个3,5-二甲基-1H(H)-吡唑配体。不对称单元中有一个硝酸根阴离子和一个水分子。晶体填料由N-H稳定...O和O-H...O氢键。

支持信息

到岸价

结晶信息文件(CIF)https://doi.org/10.107/S1600536806005241/ng2004sup1.cif
包含全局数据块I

香港特别行政区

结构系数文件(CIF格式)https://doi.org/10.107/S1600536806005241/ng2004Isup2.hkl
包含数据块I

CCDC参考:285174

关键指标

  • 单晶X射线研究
  • T型=173 K
  • 平均值[西格玛](C-C)=0.004º
  • R(右)系数=0.036
  • 水风险系数=0.098
  • 数据与参数之比=13.2

检查CIF/PLATON结果

未发现语法错误
警报级别B 铭牌731_警报_1_B债券计算0.84(5),代表0.840(10)。。。。。。5.00 su-RatO4-H4B 1.555 1.555731_警报1_B平台债券计算0.84(5),代表0.845(10)。。。。。。5.00 su-RatO4-H4A 1.555 1.555PLAT735_警报_1_BD-H计算值0.84(5),代表值0.840(10)。。。。。。5.00 su-RatO4-H4B 1.555 1.555PLAT735_警报_1_BD-H计算值0.84(5),代表值0.845(10)。。。。。。5.00 su-RatO4-H4A 1.555 1.555
警报级别C 平台042_警报_1_C计算和代表MoietyFormula字符串不同?铭牌222_ALERT_3_C大非溶剂H Ueq(最大)/Ueq。。。3.03比率铭牌244_警报_4_CN3的“溶剂”Ueq较低PLAT736_警报_1_CH…A计算值2.14(5),代表2.13(2)。。。。。。2.50 su-RatH4A-O33 1.555 7.666
警报级别G 表格01_ LERT_1_GThere is a discrepancy between the atom counts in the_化学公式和化学公式的数量。这是通常是由于部分公式的格式错误。化学公式中的原子数:C13 H22 Cu1 N6 O6化学配方中的原子数:C13 H22 Cu1 N5 O6
0A级警报=一般情况:严重问题4B级警报=潜在的严重问题4C级警报=检查并解释1G级警报=一般警报;检查7警报类型1 CIF结构/语法错误,数据不一致或缺失0警报类型2结构模型可能错误或有缺陷的指示器1警报类型3结构质量可能较低的指示器1警报类型4改进、方法、查询或建议

计算详细信息顶部

数据收集:X区域(Stoe&Cie,2001);单元格细化:X区域数据缩减:X区域用于求解结构的程序:SHELXS97标准(谢尔德里克,1997);用于优化结构的程序:SHELXL97型(谢尔德里克,1997);分子图形:XP(极限编程)在里面SHELXTL-Plus公司(谢尔德里克,1991年);用于准备出版材料的软件:SHELXL97型.

连环-聚[[[(3,5-二甲基-1H(H)-吡唑-κN个2)铜(II)]-µ-[(3,5-二甲基-1H(H)-吡唑-1-基)甲胺基]乙酰基]硝酸盐一水]顶部
水晶数据 顶部
[铜(C8H(H)12N个O(运行)2)(C)5H(H)8N) ]否·H(H)2O(运行)F类(000) = 1752
M(M)第页= 421.91D类x个=1.583毫克
单诊所,C2个/c(c)K(K)α辐射,λ= 0.71073 Å
大厅符号:-C 2yc18154次反射的单元参数
= 24.440 (2) Åθ= 1.9–25.2°
b条= 6.9711 (6) ŵ=1.28毫米1
c(c)= 23.924 (2) ÅT型=173 K
β= 119.728 (6)°块,蓝色
V(V)= 3539.6 (6) Å0.29×0.24×0.16毫米
Z轴= 8
数据收集 顶部
斯托IPDS-II双环
衍射仪
3228次独立思考
辐射源:细焦点密封管2695次反射> 2σ()
石墨单色仪R(右)整数= 0.067
ω扫描θ最大值= 25.4°,θ最小值= 2.0°
吸收校正:多扫描
(MULABS;斯佩克,2003;祝福,1995)
小时=2929
T型最小值= 0.708,T型最大值= 0.822k个=88
18327次测量反射=2827
精炼 顶部
优化于F类2主原子位置定位:结构-变量直接方法
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)] = 0.036氢站点位置:从邻近站点推断
水风险(F类2) = 0.098用独立和约束精化的混合物处理H原子
S公司= 0.97 w个= 1/[σ2(F类2) + (0.0737)2]
哪里= (F类2+ 2F类c(c)2)/3个
3228次反射(Δ/σ)最大值= 0.002
245个参数Δρ最大值=0.73埃
3个约束Δρ最小值=0.55埃
特殊细节 顶部

几何图形.所有e.s.d.(两个l.s.平面之间二面角的e.s.d.除外)使用全协方差矩阵进行估计在估计距离、角度的e.s.d.时单独考虑和扭转角;e.s.d.细胞内参数之间的相关性仅为当它们由晶体对称性定义时使用。近似(各向同性)细胞e.s.d.的处理用于估计涉及l.s.的e.s.d。飞机。

精炼.改进F类2对抗所有反射。加权R(右)-因子水风险和贴合度S公司基于F类2,常规R(右)-因素R(右)基于F类,带有F类设置为零消极的F类2。的阈值表达式F类2>σ(F类2)仅用于计算R(右)-因子(gt).并且与选择反射进行细化无关。R(右)-因素基于F类2从统计上看大约是两倍大作为那些基于F类、和R(右)-基于所有数据的系数将为甚至更大。

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
铜10.659219 (14)0.47135 (4)0.712618 (14)0.02637 (13)
O1公司0.73194 (8)0.6460 (3)0.74072 (9)0.0322 (4)
C1类0.76192(12)0.6337 (3)0.71052 (12)0.0290 (5)
氧气0.80718 (9)0.7379 (3)0.71995 (9)0.0344(4)
指挥与控制0.74264 (13)0.4776 (4)0.65984 (14)0.0322 (6)
过氧化氢0.73580.53500.61900.039*
过氧化氢0.77710.38250.67400.039*
N1型0.68442 (9)0.3795 (3)0.64866 (10)0.0277 (4)
上半年0.69210.24830.65420.033*
N11号0.63133 (10)0.6031 (3)0.76742 (10)0.0298 (4)
第12页0.64844 (11)0.5498 (3)0.82821 (11)0.0356 (5)
H12型0.66780.44170.84620.043*
第13页0.63203 (15)0.6838 (5)0.85773 (15)0.0436 (7)
第14项0.60224 (15)0.8257(4)0.81387 (16)0.0441 (7)
H14型0.58470.93950.82030.053*
第15项0.60229 (12)0.7730 (4)0.75801 (14)0.0351 (6)
第16号0.6477(2)0.6641 (6)0.92630 (17)0.0666 (11)
H16A型0.61830.57430.92900.100个*
H16B型0.64440.78960.94280.100个*
H16C型0.69080.61540.95210.100个*
第17页0.57856 (17)0.8778 (4)0.69652 (16)0.0503 (8)
H17A型0.60060.83260.67420.075*
H17B型0.58611.01550.70520.075*
高度17厘米0.53320.85480.66950.075*
N21气体0.57296 (9)0.3964 (3)0.64057 (10)0.0273(4)
C22型0.63098 (12)0.4138 (4)0.58382 (12)0.0295 (5)
H22A型0.62870.55100.57220.035*
H22B水0.63540.33640.55160.035*
N22气体0.57478 (10)0.3571 (3)0.58605 (10)0.0265 (4)
第23页0.51994 (12)0.2829 (3)0.54001 (12)0.0269 (5)
C24型0.48095 (12)0.2730 (3)0.56607(13)0.0293 (5)
硫酸0.43880.22730.54550.035*
C25型0.51576 (12)0.3437 (3)0.62891(12)0.0280 (5)
C26型0.50973 (13)0.2249 (3)0.47556 (12)0.0319 (6)
H26A型0.51360.33770.45330.048*
硫化氢6b0.46750.16960.45010.048*
H26C型0.54140.12940.48090.048*
C27型0.49705 (13)0.3593 (4)0.67926 (14)0.0371 (6)
H27A型0.52820.29330.71840.056*
H27B型0.45560.29990.66360.056*
H27C型0.49500.49480.68890.056*
N3号机组0.67808 (11)0.9400 (3)0.56584 (12)0.0381 (5)
O31号机组0.71262(14)1.0761 (4)0.57190 (16)0.0707 (8)
O32号机组0.64591 (15)0.9492 (4)0.59254 (15)0.0689 (7)
O33号机组0.67594 (13)0.7960(3)0.53391 (13)0.0591 (6)
O4号机组0.6896 (2)0.7831 (6)0.42067 (18)0.0914 (10)
H4B型0.686 (3)0.824 (8)0.4515 (19)0.110*
H4A型0.7268 (12)0.741 (8)0.437 (3)0.110*
原子位移参数(2) 顶部
U型11U型22U型33U型12U型13U型23
铜10.02357 (19)0.03404 (18)0.02255 (19)0.00034 (11)0.01223 (14)0.00438(11)
O1公司0.0308 (10)0.0395 (9)0.0303 (10)0.0071 (7)0.0182 (8)0.0084 (7)
C1类0.0276(13)0.0327 (12)0.0255 (12)0.0015 (10)0.0124 (11)0.0003 (9)
氧气0.0346 (10)0.0404 (9)0.0333 (10)0.0093 (8)0.0207 (9)0.0086 (8)
指挥与控制0.0269 (14)0.0420(13)0.0309 (14)0.0043 (10)0.0168 (12)0.0067 (11)
N1型0.0257 (11)0.0334 (10)0.0249 (11)0.0004 (8)0.0134 (9)0.0037 (8)
N11号0.0282 (11)0.0381 (11)0.0243 (11)0.0005 (9)0.0140 (9)0.0035 (8)
第12页0.0362 (13)0.0451 (12)0.0263 (12)0.0039 (9)0.0161 (10)0.0042(9)
第13页0.0421 (17)0.0612 (18)0.0382 (16)0.0172 (14)0.0280 (14)0.0197 (14)
第14项0.0451(17)0.0477 (16)0.0500 (19)0.0042 (13)0.0314 (15)0.0172 (13)
第15项0.0287 (14)0.0377 (13)0.0386 (15)0.0025 (10)0.0166 (12)0.0096(11)
第16号0.078 (3)0.095 (3)0.041 (2)0.017 (2)0.040 (2)0.0177 (18)
第17页0.057 (2)0.0417 (15)0.0466 (18)0.0078 (14)0.0218 (16)0.0008 (13)
N21气体0.0275 (11)0.0328 (10)0.0229 (10)0.0017 (8)0.0135 (9)0.0008 (8)
C22型0.0267 (13)0.0378 (12)0.0240 (12)0.0017 (10)0.0126(11)0.0007 (10)
N22气体0.0260 (11)0.0314 (10)0.0211 (10)0.0007 (8)0.0109(9)0.0025 (8)
第23页0.0269 (13)0.0233 (11)0.0255 (13)0.0010(9)0.0092 (10)0.0006 (9)
C24型0.0266 (13)0.0286 (11)0.0301 (13)0.0003 (9)0.0119 (11)0.0001 (9)
C25型0.0264 (13)0.0281(11)0.0293 (13)0.0025 (9)0.0138 (11)0.0016 (9)
C26型0.0366 (14)0.0304 (12)0.0265 (13)0.0024 (10)0.0139 (12)0.0038 (10)
C27型0.0341 (14)0.0449 (14)0.0387 (16)0.0003 (11)0.0229 (13)0.0018 (11)
N3号机组0.0318 (13)0.0400 (12)0.0371(13)0.0015 (10)0.0130 (11)0.0037 (10)
O31号机组0.0701 (18)0.0522 (14)0.107 (2)0.0135(13)0.0569 (18)0.0149 (14)
O32号机组0.0774 (19)0.0740 (17)0.081 (2)0.0066 (13)0.0594 (17)0.0044 (14)
O33号机组0.0696 (17)0.0529 (13)0.0595(15)0.0113 (11)0.0356 (13)0.0126 (11)
O4号机组0.113 (3)0.101 (2)0.072 (2)0.003 (2)0.054 (2)0.0029 (18)
几何参数(λ,º) 顶部
Cu1-O11.9767 (17)C17-H17A型0.9800
铜1-N111.978 (2)C17-H17B型0.9800
Cu1-N1型2.016 (2)C17-H17C型0.9800
Cu1-N212.021 (2)N21-C25型1.334 (3)
Cu1-O22.1476 (18)N21-N221.355 (3)
O1-C1型1.261 (3)C22-N22型1.455 (3)
C1-O2型1.247 (3)C22-小时22a0.9900
C1-C2类1.520 (4)C22-H22B型0.9900
氧-铜1ii(ii)2.1477 (18)N22-C23气体1.347 (3)
C2-N1型1.479 (3)C23-C24型1.375 (4)
C2-H2A型0.9900C23-C26型1.491 (4)
C2-H2B型0.9900C24-C25型1.399 (4)
N1-C22号机组1.470 (3)C24-H24型0.9500
N1-H1型0.9300C25-C27型1.489 (4)
N11-C15型1.341 (3)C26-H26A型0.9800
N11-N12号1.351 (3)C26-H26B型0.9800
N12-C13型1.346 (4)C26-H26C型0.9800
N12-H12型0.8800C27-H27A型0.9800
C13至C141.361 (5)C27-H27B型0.9800
C13至C161.494 (5)C27-H27C型0.9800
C14-C15号1.386 (4)编号3-O311.230 (3)
C14-H14型0.9500N3-O32号1.236 (4)
C15-C17号1.479(4)编号3-O331.247 (3)
C16-H16A型0.9800O4-H4B型0.840 (10)
C16-H16B型0.9800O4-H4A型0.845 (10)
C16-H16C型0.9800
O1-Cu1-N1192.06(8)H16A-C16-H16C型109.5
O1-Cu1-N1型83.81 (8)H16B-C16-H16C型109.5
N11-Cu1-N1170.30 (9)C15-C17-H17A型109.5
O1-Cu1-N21146.20 (8)C15-C17-H17B109.5
N11-Cu1-N2197.40 (9)H17A-C17-H17B型109.5
N1-Cu1-N21型81.53 (8)C15-C17-H17C型109.5
O1-Cu1-O2105.47 (8)H17A-C17-H17C型109.5
N11-Cu1-O289.03 (8)H17B-C17-H17C型109.5
N1-Cu1-O2100.52 (8)C25-N21-N22型105.90 (19)
N21-Cu1-O2107.06 (8)C25-N21-Cu1型142.30 (18)
C1-O1-Cu1116.31 (16)N22-N21-Cu1110.79 (15)
氧气-C1-O1124.9 (2)N22-C22-N1型106.1 (2)
O2-C1-C2型117.2 (2)N22-C22-H22A110.5
O1-C1-C2型117.8 (2)N1-C22-H22A型110.5
C1-O2-Cu1ii(ii)123.48 (16)N22-C22-H22B型110.5
N1-C2-C1111.4 (2)N1-C22-H22B型110.5
N1-C2-H2A型109.3H22A-C22-H22B型108.7
C1-C2-H2A109.3C23-N22-N21型111.7(2)
N1-C2-H2B型109.3C23-N22-C22型130.5 (2)
C1-C2-H2B109.3N21-N22-C22型117.54 (19)
H2A-C2-H2B型108N22-C23-C24型106.3 (2)
C22-N1-C2112.8 (2)N22-C23-C26型122.6 (2)
C22-N1-Cu1型107.67 (15)C24-C23-C26型131.1(2)
C2-N1-Cu1型110.17 (15)C23-C24-C25型106.3 (2)
C22-N1-H1型108.7C23-C24-H24126.9
C2-N1-H1型108.7C25-C24-H24型126.9
Cu1-N1-H1108.7N21-C25-C24型109.7 (2)
C15-N11-N12106.2 (2)N21-C25-C27型121.4 (2)
C15-N11-Cu1型128.77 (19)C24-C25-C27型128.9 (2)
N12-N11-Cu1型124.15 (17)C23-C26-H26A型109.5
C13-N12-N11111.1 (2)C23-C26-H26B型109.5
C13-N12-H12型124.4H26A-C26-H26B型109.5
N11-N12-H12型124.4C23-C26-H26C型109.5
N12-C13-C14型106.5 (3)H26A-C26-H26C109.5
N12-C13-C16型122.1 (3)H26B-C26-H26C109.5
C14-C13-C16型131.4 (3)C25-C27-H27A型109.5
C13-C14-C15型107.1(3)C25-C27-H27B型109.5
C13-C14-H14型126.4H27A-C27-H27B型109.5
C15-C14-H14型126.4C25-C27-H27C型109.5
N11-C15-C14型109.0 (3)H27A-C27-H27C型109.5
N11-C15-C17型121.1 (2)H27B-C27-H27C109.5
C14-C15-C17型129.8 (3)O31-N3-O32型118.3 (3)
C13-C16-H16A型109.5O31-N3-O33型120.7 (3)
C13-C16-H16B型109.5O32-N3-O33型120.9 (3)
H16A-C16-H16B型109.5H4B-O4-H4A型107 (5)
C13-C16-H16C型109.5
N11-Cu1-O1-C1170.69 (18)N12-N11-C15-C17178.3 (3)
N1-Cu1-O1-C10.52 (18)Cu1-N11-C15-C178.7(4)
N21-Cu1-O1-C164.1 (2)C13-C14-C15-N110.0 (3)
氧气-Cu1-O1-C199.75 (18)C13-C14-C15-C17177.2 (3)
Cu1-O1-C1-O2176.8 (2)O1-Cu1-N21-C25138.7 (3)
Cu1-O1-C1-C24.7 (3)N11-Cu1-N21-C2533.7 (3)
O1-C1-O2-Cu1ii(ii)3.1 (4)N1-Cu1-N21-C25型156.1 (3)
C2-C1-O2-Cu1ii(ii)178.38 (17)氧气-铜-N21-C2557.6 (3)
O2-C1-C2-N1型173.8 (2)O1-Cu1-N21-N2255.3 (2)
O1-C1-C2-N1型7.6 (3)N11-Cu1-N21-N22160.30 (15)
C1-C2-N1-C22113.8 (2)N1-Cu1-N21-N229.97 (15)
C1-C2-N1-Cu1型6.6 (3)氧气-Cu1-N21-N22108.45 (15)
O1-Cu1-N1-C22119.76 (16)C2-N1-C22-N22164.26(19)
N21-Cu1-N1-C2229.70 (15)Cu1-N1-C22-N2242.5 (2)
氧气-铜1-N1-C22135.60 (15)C25-N21-N22-C230.7 (3)
O1-Cu1-N1-C23.63 (17)Cu1-N21-N22-C23171.89 (15)
N21-Cu1-N1-C2153.08 (18)C25-N21-N22-C22175.7 (2)
氧气-铜1-N1-C2101.01 (17)Cu1-N21-N22-C2213.1 (2)
O1-Cu1-N11-C15型75.3 (2)N1-C22-N22-C23型148.6 (2)
N21-Cu1-N11-C1572.2 (2)N1-C22-N22-N2137.5 (3)
氧气-铜1-N11-C15179.2 (2)N21-N22-C23-C240.3(3)
O1-Cu1-N11-N1292.6 (2)C22-N22-C23-C24174.4 (2)
N21-Cu1-N11-N12120.0 (2)N21-N22-C23-C26179.3 (2)
氧气-Cu1-N11-N1212.9 (2)C22-N22-C23-C266.6(4)
C15-N11-N12-C131.2 (3)N22-C23-C24-C25型0.2 (3)
Cu1-N11-N12-C13168.93 (18)C26-C23-C24-C25178.6 (2)
N11-N12-C13-C141.3 (3)N22-N21-C25-C240.9 (3)
N11-N12-C13-C16177.6 (3)铜-N21-C25-C24167.3 (2)
N12-C13-C14-C150.8 (3)N22-N21-C25-C27177.8 (2)
C16-C13-C14-C15177.9 (3)铜1-N21-C25-C2711.4 (4)
N12-N11-C15-C140.7 (3)C23-C24-C25-N21型0.7 (3)
Cu1-N11-C15-C14168.85 (19)C23-C24-C25-C27177.8 (2)
对称代码:(i)x个+3/2,1/2,z(z)+3/2; (ii)x个+3/2,+1/2,z(z)+3/2.
氢键几何形状(λ,º) 顶部
D类-H(H)···A类D类-H(H)H(H)···A类D类···A类D类-H(H)···A类
N12-H12···O40.882.233.014 (5)148
O4-H4型B类···O33号机组0.84(1)2.11 (3)2.891 (4)155 (5)
O4-H4型A类···O33号机组iv(四)0.85 (1)2.13(2)2.957 (5)165 (6)
N1-H1··O10.932.382.910 (3)116
N1-H1··O31v(v)0.932.563.095 (3)117
N1-H1··O32v(v)0.932.483.230 (4)138
对称代码:(i)x个+3/2,1/2,z(z)+3/2; (iii)x个,+1,z(z)+1/2; (iv)x个+3/2,+3/2,z(z)+1; (v)x个,1,z(z).
 

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