精炼该结构通过直接法求解,并通过全矩阵最小二乘计算对F类2使用SHELXTL公司.所有非氢原子均进行了各向异性精炼。的细化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,使用F类负值设置为零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)等.与选择反射进行细化无关。R(右)-因素基于F类2在统计上大约是基于F类、和R(右)-基于所有数据的因素将更大。 最小二乘平面(x,年,z(z)在晶体坐标中)和与它们的偏差(*表示用于定义平面的原子) 3.8608 (0.0180)x+ 15.3608 (0.0140)年− 5.7084 (0.0323)z(z)= 11.5998 (0.0121) *−0.0531(0.0016)Ce1*0.0667(0.0019)O1*0.0574(0.0018)O2*−0.0658(0.0027)O3*−0.0052(0.0037)N7 拟合原子的Rms偏差=0.0546 3.9089 (0.0218)x− 1.9296 (0.0176)年+ 15.5218 (0.0190)z(z)= 2.5577 (0.0116) 与前一平面的夹角(近似e.s.d.)=75.84(13) *0.0153(0.0014)Ce1*-0.0085(0.0017)O4*-0.0084(0.0018)O5*0.0289(0.0024)O6*-0.0272(0.0036)N8 拟合原子的Rms偏差=0.0198 4.9515 (0.0149)x+ 15.1257 (0.0063)年− 4.5045 (0.0344)z(z)= 11.9365 (0.0097) 与前一平面的夹角(近似e.s.d.)=82.34(13) *−0.0347(0.0015)Ce1*0.0375(0.0019)O7*0.0386(.0019)O8*−0.0462(0.0025)O9*0.0047(0.0039)N9 拟合原子的Rms偏差=0.0354 4.9620 (0.0225)x+ 3.5227 (0.0182)年+ 14.2977 (0.0192)z(z)= 6.7222 (0.0125) 与前一平面的夹角(近似e.s.d.)=78.32(13) *0.0124(0.0014)Ce1*-0.0068(0.0017)O10*-0.0079(0.0017”O11*0.0229(0.0024)O12*-0.0207(0.0036)N10 拟合原子的Rms偏差=0.0156 3.8608 (0.0180)x+ 15.3608 (0.0140)年− 5.7084 (0.0323)z(z)= 11.5998 (0.0121) 与前一平面的夹角(近似e.s.d.)=84.69(12) *−0.0531(0.0016)Ce1*0.0667(0.0019)O1*0.0574(0.0018)O2*−0.0658(0.0027)O3*−0.0052(0.0037)N7 拟合原子的Rms偏差=0.0546 4.9515 (0.0149)x+ 15.1257 (0.0063)年− 4.5045 (0.0344)z(z)= 11.9365 (0.0097) 与前一平面的夹角(近似e.s.d.)=7.13(16) *−0.0347(0.0015)Ce1*0.0375(0.0019)O7*0.0386(.0019)O8*−0.0462(0.0025)O9*0.0047(0.0039)N9 拟合原子的Rms偏差=0.0354 3.9089 (0.0218)x− 1.9296 (0.0176)年+ 15.5218 (0.0190)z(z)= 2.5577 (0.0116) 与前一平面的夹角(近似e.s.d.)=82.34(13) *0.0153(0.0014)Ce1*−0.0085(0.0017)O4*−0.0084(0.0018)O5*0.0289(0.0024)O6*−0.0272(0.0036)N8 拟合原子的Rms偏差=0.0198 4.9620 (0.0225)x+ 3.5227 (0.0182)年+ 14.2977 (0.0192)z(z)= 6.7222 (0.0125) 与前一平面的夹角(近似e.s.d.)=19.58(19) *0.0124(0.0014)Ce1*-0.0068(0.0017)O10*-0.0079(0.0017”O11*0.0229(0.0024)O12*-0.0207(0.0036)N10 拟合原子的Rms偏差=0.0156 4.0705 (0.0228)x+ 15.8142 (0.0113)年− 2.0003 (0.0435)z(z)= 13.0596 (0.0189) 与前一平面的夹角(近似e.s.d.)=72.88(16) *-0.0404(0.0032)N1*-0.0539(0.0039)N2*0.0404(0.0034)C17*0.0265(0.0036)C18*-0.0293(0.0035)C19*0.0567(0.0027)C26 拟合原子的Rms偏差=0.0427 − 8.7565 (0.0166)x+ 11.1267 (0.0271)年− 1.7441 (0.0446)z(z)= 5.1909 (0.0371) 与前一平面的夹角(近似e.s.d.)=65.87(14) *-0.0034(0.0034)N3*-0.0048(0.0041)N4*0.0000(0.0037)C20*0.0104(0.0040)C21*-0.098(0.0039)C22*0.0077(0.0027)C26 拟合原子的Rms偏差=0.0070 11.8325 (0.0074)x+ 5.3375 (0.0285)年− 3.8004 (0.0447)z(z)= 6.6262 (0.0235) 与前一平面的夹角(近似e.s.d.)=63.03(12) *-0.0302(0.0032)N5*-0.0495(0.0039)N6*0.0236(0.0035)C23*0.0426(0.0037)C24*-0.0417(0.0036)C25*0.0553(0.0027)C26 拟合原子的Rms偏差=0.0419 4.0705 (0.0228)x+ 15.8142 (0.0113)年− 2.0003 (0.0435)z(z)= 13.0596 (0.0189) 与前一平面的夹角(近似e.s.d.)=52.40(17) *-0.0404(0.0032)N1*-0.0539(0.0039)N2*0.0404(0.0034)C17*0.0265(0.0036)C18*-0.0293(0.0035)C19*0.0567(0.0027)C26 拟合原子的Rms偏差=0.0427 |