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[求助]
求助两个晶体结构数据（cif文件）已有1人参与
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| Ni-三-(4-咪唑基苯基)胺 和Mn-三-(4-咪唑基苯基)胺 ，配体通常简称为tipa[tris (4-(1h-imidazol-1-yl) phenyl)amine] |
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rlafite
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#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'C48 H35 N7 O7 Zn2' _cell_length_a 8.4804(4) _cell_length_b 14.1017(7) _cell_length_c 20.7617(9) _cell_angle_alpha 83.472(4) _cell_angle_beta 81.241(4) _cell_angle_gamma 82.823(3) _cell_volume 2423.297428 _space_group_name_H-M_alt 'P -1' _space_group_IT_number 2 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Zn1 1.0 0.80240(6) 0.38528(4) 0.08453(2) Uani 0.032726 Zn Zn2 1.0 0.95977(7) 1.36078(4) 0.27634(3) Uani 0.042639 Zn N4 1.0 0.6391(4) 1.4172(4) 0.90455(18) Uani 0.033552 N O1 1.0 0.8452(4) 0.5111(2) 0.10704(16) Uani 0.039700 O C35 1.0 0.8722(5) 0.5161(4) 0.1641(2) Uani 0.032268 C O5 1.0 1.0141(4) 0.3137(2) 0.06294(17) Uani 0.045978 O N5 1.0 0.3514(4) 0.6861(4) 0.8501(2) Uani 0.038416 N O2 1.0 0.8600(5) 0.4470(4) 0.20733(17) Uani 0.053295 O O6 1.0 0.8724(4) 0.2095(4) 0.0313(2) Uani 0.050260 O N3 1.0 0.7143(4) 1.4304(4) 1.0002(2) Uani 0.038241 N N6 1.0 0.4512(5) 0.8084(4) 0.7905(2) Uani 0.044461 N N7 1.0 0.5166(5) 1.1985(4) 0.71210(18) Uani 0.044317 N O3 1.0 0.9937(7) 1.2406(4) 0.2368(2) Uani 0.067792 O C16 1.0 0.5393(5) 1.2602(4) 0.7589(2) Uani 0.035232 C O1W 1.0 1.1592(4) 1.4242(4) 0.3020(2) Uani 0.053354 O H40B 1.0 1.149900 1.447500 0.341100 Uiso 0.064000 H H40C 1.0 1.250700 1.427400 0.273800 Uiso 0.064000 H C25 1.0 0.5037(7) 1.0993(4) 0.7314(2) Uani 0.037904 C C37 1.0 1.0000(7) 0.7656(4) 0.1467(2) Uani 0.040829 C H37A 1.0 1.041200 0.809200 0.113200 Uiso 0.049000 H C41 1.0 0.9151(7) 0.7211(4) 0.2597(2) Uani 0.037773 C H41A 1.0 0.896100 0.735300 0.303000 Uiso 0.046000 H C40 1.0 0.8876(5) 0.6330(4) 0.2452(2) Uani 0.035467 C H40A 1.0 0.853300 0.587600 0.278900 Uiso 0.043000 H C11 1.0 0.6520(7) 1.3765(4) 0.9654(2) Uani 0.037895 C H11A 1.0 0.620100 1.316400 0.981200 Uiso 0.045000 H C42 1.0 1.0017(7) 0.2341(4) 0.0411(2) Uani 0.038507 C C36 1.0 0.9715(7) 0.7909(4) 0.2106(2) Uani 0.035842 C C15 1.0 0.6498(7) 1.3256(4) 0.7445(2) Uani 0.042891 C H15A 1.0 0.705800 1.332900 0.702400 Uiso 0.052000 H C38 1.0 0.9689(5) 0.6776(4) 0.1316(2) Uani 0.034330 C H38A 1.0 0.987400 0.663400 0.088200 Uiso 0.041000 H C39 1.0 0.9104(5) 0.6101(4) 0.1803(2) Uani 0.030166 C N2 1.0 0.6390(5) 1.3345(4) 0.4459(2) Uani 0.046133 N C22 1.0 0.4736(7) 0.9071(4) 0.7685(2) Uani 0.040786 C N1 1.0 0.7748(7) 1.3645(4) 0.3484(2) Uani 0.050268 N C20 1.0 0.3517(7) 0.7791(4) 0.8435(2) Uani 0.043327 C H20A 1.0 0.290400 0.820100 0.872100 Uiso 0.052000 H C14 1.0 0.6794(7) 1.3810(4) 0.7917(2) Uani 0.041282 C H14A 1.0 0.755200 1.424600 0.781800 Uiso 0.050000 H C13 1.0 0.5942(5) 1.3700(4) 0.8535(2) Uani 0.035545 C C34 1.0 1.0385(7) 0.9922(4) 0.3045(4) Uani 0.048273 C H34A 1.0 1.058200 0.999900 0.346300 Uiso 0.058000 H C32 1.0 0.9965(7) 0.8867(4) 0.2267(2) Uani 0.038062 C C9 1.0 0.4993(7) 1.3517(4) 0.5563(4) Uani 0.052024 C H9A 1.0 0.449900 1.411200 0.541600 Uiso 0.063000 H C30 1.0 0.9984(7) 1.0589(4) 0.1973(4) Uani 0.050588 C H30A 1.0 0.991800 1.111300 0.165900 Uiso 0.061000 H C18 1.0 0.4769(5) 1.3090(4) 0.8677(2) Uani 0.039563 C H18A 1.0 0.416700 1.304700 0.909100 Uiso 0.048000 H C7 1.0 0.5438(7) 1.2303(4) 0.6442(2) Uani 0.039473 C C43 1.0 1.1518(7) 0.1683(4) 0.0268(2) Uani 0.037680 C C28 1.0 1.0246(7) 1.1709(4) 0.2794(4) Uani 0.056930 C C24 1.0 0.5781(7) 1.0518(4) 0.7827(2) Uani 0.046868 C H24A 1.0 0.638900 1.084800 0.804400 Uiso 0.056000 H C31 1.0 0.9840(7) 0.9673(4) 0.1810(4) Uani 0.049382 C H31A 1.0 0.965700 0.959700 0.139000 Uiso 0.059000 H C46 1.0 1.4283(7) 0.0358(4) 0.0052(2) Uani 0.042530 C O4 1.0 1.0506(7) 1.1824(4) 0.3341(2) Uani 0.083018 O C4 1.0 0.6014(7) 1.2985(4) 0.5132(2) Uani 0.042455 C C6 1.0 0.6449(7) 1.1765(4) 0.6004(2) Uani 0.048817 C H6A 1.0 0.694600 1.117100 0.615100 Uiso 0.058000 H C17 1.0 0.4480(7) 1.2540(4) 0.8208(2) Uani 0.041040 C H17A 1.0 0.368000 1.213000 0.830300 Uiso 0.049000 H C45 1.0 1.4355(7) 0.1242(4) 0.0244(4) Uani 0.048290 C H45A 1.0 1.534800 0.141400 0.029700 Uiso 0.058000 H C33 1.0 1.0264(7) 0.9016(4) 0.2891(2) Uani 0.042577 C H33A 1.0 1.038200 0.849500 0.320400 Uiso 0.051000 H C12 1.0 0.7461(7) 1.5120(4) 0.9585(2) Uani 0.040329 C H12A 1.0 0.790500 1.564100 0.969300 Uiso 0.048000 H C29 1.0 1.0225(7) 1.0721(4) 0.2604(4) Uani 0.042377 C C10 1.0 0.7026(7) 1.5039(4) 0.9001(4) Uani 0.046579 C H10A 1.0 0.713200 1.548300 0.863400 Uiso 0.056000 H C23 1.0 0.5630(7) 0.9556(4) 0.8021(4) Uani 0.047755 C H23A 1.0 0.611900 0.924100 0.836900 Uiso 0.057000 H C44 1.0 1.3001(7) 0.1897(4) 0.0362(4) Uani 0.047923 C H44A 1.0 1.309900 0.248500 0.050700 Uiso 0.057000 H C27 1.0 0.4008(7) 0.9530(4) 0.7174(4) Uani 0.052115 C H27A 1.0 0.341900 0.919500 0.695200 Uiso 0.062000 H C26 1.0 0.4147(7) 1.0492(4) 0.6988(4) Uani 0.049163 C H26A 1.0 0.364300 1.080500 0.664300 Uiso 0.059000 H C8 1.0 0.4691(7) 1.3178(4) 0.6210(2) Uani 0.049248 C H8A 1.0 0.397700 1.354000 0.649700 Uiso 0.059000 H C3 1.0 0.5398(7) 1.3989(5) 0.4111(4) Uani 0.059999 C H3A 1.0 0.436000 1.425200 0.425400 Uiso 0.072000 H C19 1.0 0.4596(7) 0.6531(4) 0.7992(4) Uani 0.051677 C H19A 1.0 0.486400 0.588900 0.791700 Uiso 0.062000 H C5 1.0 0.6735(7) 1.2093(4) 0.5349(4) Uani 0.053203 C H5A 1.0 0.740500 1.171800 0.505700 Uiso 0.064000 H C1 1.0 0.6275(7) 1.4154(5) 0.3512(4) Uani 0.058197 C H1A 1.0 0.591300 1.456000 0.316700 Uiso 0.070000 H C2 1.0 0.7754(7) 1.3169(4) 0.4067(2) Uani 0.051130 C H2A 1.0 0.862200 1.275300 0.419000 Uiso 0.062000 H C21 1.0 0.5198(7) 0.7267(4) 0.7622(4) Uani 0.061888 C H21A 1.0 0.594200 0.723700 0.724400 Uiso 0.074000 H C47 1.0 1.2776(8) 0.0153(5) -0.0048(5) Uani 0.104895 C H47A 1.0 1.267100 -0.043800 -0.018500 Uiso 0.126000 H C48 1.0 1.1439(8) 0.0815(5) 0.0052(4) Uani 0.087762 C H48A 1.0 1.045700 0.066400 -0.003100 Uiso 0.105000 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.04300 0.02560 0.03050 -0.00750 -0.00250 -0.00610 Zn2 0.06730 0.02840 0.03120 -0.00990 0.00000 -0.00270 N4 0.03800 0.02800 0.03500 -0.00630 -0.00620 -0.00010 O1 0.06500 0.02860 0.02870 -0.01100 -0.00870 -0.00710 C35 0.03600 0.02900 0.03200 -0.00210 -0.00580 -0.00400 O5 0.04840 0.03170 0.05600 0.00170 -0.00330 -0.00850 N5 0.04500 0.03500 0.03500 -0.00780 -0.00060 -0.00530 O2 0.08400 0.03800 0.04200 -0.02530 -0.01600 0.00870 O6 0.04700 0.03900 0.06100 -0.00080 0.00210 -0.00600 N3 0.04200 0.03300 0.04100 -0.00670 -0.00520 -0.00700 N6 0.05300 0.03400 0.04400 -0.01250 0.00570 -0.00190 N7 0.07400 0.03800 0.02300 -0.02100 -0.00430 0.00130 O3 0.11700 0.03000 0.05400 -0.00700 -0.00400 -0.00580 C16 0.04600 0.03400 0.02700 -0.01200 -0.00670 0.00200 O1W 0.04630 0.04460 0.06220 -0.00750 0.01250 0.00030 C25 0.05200 0.03500 0.02600 -0.01500 0.00000 0.00400 C37 0.05800 0.03200 0.03100 -0.01200 0.00200 0.00000 C41 0.05400 0.03600 0.02500 -0.01000 0.00000 -0.01200 C40 0.04900 0.03200 0.02600 -0.01100 -0.00090 -0.00400 C11 0.04900 0.03400 0.03200 -0.01400 -0.00300 -0.00200 C42 0.04700 0.03500 0.03000 -0.00300 0.00000 0.00300 C36 0.04900 0.02800 0.03200 -0.00700 -0.00800 -0.00300 C15 0.05500 0.04500 0.02600 -0.01400 0.00500 0.00300 C38 0.04500 0.03200 0.02700 -0.00900 -0.00200 -0.00600 C39 0.04100 0.02600 0.02400 -0.00360 -0.00510 -0.00390 N2 0.05900 0.05100 0.02600 -0.00800 -0.00090 0.00190 C22 0.04400 0.03500 0.03900 -0.01000 0.01000 0.00000 N1 0.07200 0.04900 0.02800 -0.01100 -0.00270 0.00300 C20 0.05500 0.03500 0.03700 -0.01300 0.01000 -0.00400 C14 0.05000 0.04400 0.03000 -0.01400 -0.00300 0.00200 C13 0.04400 0.03500 0.02900 -0.00600 -0.00740 -0.00400 C34 0.06400 0.04400 0.04200 -0.00900 -0.01700 -0.01000 C32 0.04900 0.02600 0.04000 -0.00500 -0.00600 -0.00600 C9 0.06600 0.04300 0.03900 0.00400 -0.00100 0.01100 C30 0.07300 0.03100 0.04900 -0.01100 -0.01100 0.00000 C18 0.04100 0.05400 0.02400 -0.00600 -0.00100 -0.00900 C7 0.05600 0.03700 0.02700 -0.01200 -0.00600 -0.00200 C43 0.04500 0.03200 0.03300 0.00200 -0.00100 -0.00300 C28 0.07400 0.04000 0.05800 -0.00100 -0.00900 -0.01600 C24 0.05700 0.04800 0.04000 -0.02000 -0.01300 0.00100 C31 0.08100 0.03400 0.03500 -0.01000 -0.00900 -0.00600 C46 0.04800 0.04100 0.03900 -0.00100 -0.00600 -0.01000 O4 0.13600 0.04500 0.07600 -0.00300 -0.03000 -0.02700 C4 0.05600 0.04600 0.02400 -0.01200 -0.00300 0.00600 C6 0.06500 0.04700 0.03100 -0.00100 -0.00500 0.00300 C17 0.04400 0.05000 0.03200 -0.01700 -0.00400 -0.00500 C45 0.04800 0.03600 0.06300 -0.00600 -0.01100 -0.00800 C33 0.06100 0.02600 0.04400 -0.00600 -0.01700 -0.00300 C12 0.04600 0.02800 0.04800 -0.00900 -0.00700 -0.00200 C29 0.05400 0.02600 0.05000 -0.00700 -0.01400 -0.00400 C10 0.06300 0.03300 0.04600 -0.01000 -0.01600 0.00300 C23 0.06100 0.04500 0.03800 -0.01400 -0.01000 0.00600 C44 0.05300 0.03500 0.05700 -0.00600 -0.00800 -0.00800 C27 0.06700 0.05200 0.04200 -0.02400 -0.01000 -0.00200 C26 0.06900 0.04200 0.04100 -0.01800 -0.01600 0.00100 C8 0.06500 0.04500 0.03100 0.00000 0.01000 -0.00400 C3 0.06100 0.07200 0.03900 0.00400 -0.00300 0.01100 C19 0.06400 0.03500 0.05100 -0.00200 0.00500 -0.00400 C5 0.06500 0.05300 0.03500 0.00400 0.00300 -0.00100 C1 0.06600 0.06400 0.03800 0.00700 -0.00900 0.01000 C2 0.06500 0.05700 0.02700 0.00400 -0.00500 0.00100 C21 0.07100 0.04700 0.05800 -0.00300 0.01800 -0.00400 C47 0.05400 0.06900 0.20500 0.01700 -0.02500 -0.08700 C48 0.04600 0.07200 0.15700 0.00300 -0.02500 -0.05700 #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_2 _chemical_name_common 'C27 H21 Cd Cl2 N7' _cell_length_a 25.6632(5) _cell_length_b 15.0315(4) _cell_length_c 17.7572(4) _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_volume 6849.953514 _space_group_name_H-M_alt 'P n n a' _space_group_IT_number 52 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x+1/2, -y, z' 'x+1/2, y, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' 'x, -y+1/2, -z+1/2' '-x, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Cd1 1.0 -0.809696(10) 0.424848(18) -0.543045(14) Uani 0.024663 Cd Cl2 1.0 -0.82516(4) 0.25149(7) -0.54445(5) Uani 0.031833 Cl Cl1 1.0 -0.70595(4) 0.40222(8) -0.53963(6) Uani 0.035000 Cl N6 1.0 -0.71030(12) 0.6096(2) -1.29672(17) Uani 0.023533 N N7 1.0 -0.84363(14) 0.6743(4) -1.05190(18) Uani 0.031167 N N1 1.0 -0.80740(14) 0.4275(2) -0.6721(2) Uani 0.029633 N N3 1.0 -1.09870(13) 0.9445(2) -1.0531(2) Uani 0.027900 N N2 1.0 -0.81251(17) 0.4684(4) -0.7911(2) Uani 0.038167 N N4 1.0 -1.01860(16) 0.8990(4) -1.0699(2) Uani 0.038800 N N5 1.0 -0.68523(13) 0.5830(2) -1.4136(2) Uani 0.025867 N C10 1.0 -1.06685(16) 0.8759(4) -1.0495(2) Uani 0.029033 C H10A 1.0 -1.076600 0.819000 -1.034800 Uiso 0.035000 H C7 1.0 -0.83467(16) 0.6235(4) -0.9853(2) Uani 0.030767 C C3 1.0 -0.8019(5) 0.3803(4) -0.7899(4) Uani 0.129667 C H3A 1.0 -0.797100 0.343700 -0.831500 Uiso 0.156000 H C6 1.0 -0.8252(2) 0.5342(4) -0.9906(2) Uani 0.037733 C H6A 1.0 -0.823500 0.507300 -1.037600 Uiso 0.045000 H C5 1.0 -0.8181(2) 0.4835(4) -0.9261(2) Uani 0.034333 C H5A 1.0 -0.812600 0.422600 -0.930200 Uiso 0.042000 H C1 1.0 -0.81401(16) 0.4944(4) -0.7187(2) Uani 0.027433 C H1A 1.0 -0.819100 0.552900 -0.703400 Uiso 0.033000 H C20 1.0 -0.64272(16) 0.5789(4) -1.3668(2) Uani 0.035100 C H20A 1.0 -0.608900 0.566800 -1.382400 Uiso 0.042000 H C4 1.0 -0.81916(17) 0.5223(4) -0.8570(2) Uani 0.030667 C C25 1.0 -0.81052(16) 0.6599(4) -1.1150(2) Uani 0.026500 C C19 1.0 -0.72474(16) 0.6032(2) -1.3697(2) Uani 0.022300 C H19A 1.0 -0.758600 0.612000 -1.386900 Uiso 0.027000 H C27 1.0 -0.72413(16) 0.6592(4) -1.1677(2) Uani 0.027700 C H27A 1.0 -0.688600 0.670100 -1.162900 Uiso 0.033000 H C24 1.0 -0.82981(16) 0.6266(4) -1.1819(2) Uani 0.029700 C H24A 1.0 -0.865300 0.615400 -1.186700 Uiso 0.036000 H C21 1.0 -0.65699(16) 0.5950(4) -1.2950(2) Uani 0.035000 C H21A 1.0 -0.635500 0.596000 -1.252900 Uiso 0.042000 H C26 1.0 -0.75735(16) 0.6758(4) -1.1075(2) Uani 0.029900 C H26A 1.0 -0.744100 0.697500 -1.062300 Uiso 0.036000 H C22 1.0 -0.74382(14) 0.6267(2) -1.2346(2) Uani 0.022367 C C16 1.0 -0.88800(17) 0.7294(4) -1.0577(2) Uani 0.032167 C C18 1.0 -0.93263(16) 0.8533(4) -1.1150(4) Uani 0.036333 C H18A 1.0 -0.933300 0.898600 -1.150600 Uiso 0.044000 H C17 1.0 -0.88967(16) 0.7980(4) -1.1098(2) Uani 0.035133 C H17A 1.0 -0.861500 0.807000 -1.141800 Uiso 0.042000 H C13 1.0 -0.97425(17) 0.8412(4) -1.0673(4) Uani 0.037667 C C2 1.0 -0.7996(4) 0.3554(4) -0.7163(4) Uani 0.095000 C H2A 1.0 -0.793600 0.297900 -0.699100 Uiso 0.114000 H C9 1.0 -0.8256(4) 0.6126(4) -0.8516(4) Uani 0.098333 C H9A 1.0 -0.825300 0.640100 -0.804600 Uiso 0.118000 H C23 1.0 -0.79682(16) 0.6098(4) -1.2420(2) Uani 0.026133 C H23A 1.0 -0.810000 0.587400 -1.287000 Uiso 0.031000 H C8 1.0 -0.8326(4) 0.6628(4) -0.9164(4) Uani 0.080667 C H8A 1.0 -0.835900 0.724300 -0.912700 Uiso 0.097000 H C11 1.0 -1.0701(2) 1.0156(4) -1.0770(4) Uani 0.055333 C H11A 1.0 -1.082900 1.072600 -1.085300 Uiso 0.067000 H C14 1.0 -0.9734(2) 0.7731(4) -1.0157(4) Uani 0.068000 C H14A 1.0 -1.001500 0.764600 -0.983600 Uiso 0.082000 H C15 1.0 -0.9302(2) 0.7167(4) -1.0114(4) Uani 0.061667 C H15A 1.0 -0.930100 0.670100 -0.977000 Uiso 0.074000 H C12 1.0 -1.0198(2) 0.9895(4) -1.0868(5) Uani 0.081667 C H12A 1.0 -0.991900 1.024800 -1.101800 Uiso 0.098000 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd1 0.02473 0.02942 0.01984 -0.00452 -0.00512 0.00415 Cl2 0.03960 0.02780 0.02810 0.00180 -0.00240 0.00250 Cl1 0.02980 0.03920 0.03600 -0.00340 -0.00250 0.00210 N6 0.01940 0.03050 0.02070 -0.00020 0.00150 0.00240 N7 0.02730 0.04500 0.02120 0.01710 0.00760 0.00900 N1 0.04000 0.02860 0.02030 -0.00140 -0.00380 0.00360 N3 0.02320 0.02680 0.03370 0.00740 0.01170 0.00790 N2 0.06200 0.03300 0.01950 0.00600 -0.00510 0.00190 N4 0.02970 0.03070 0.05600 0.00910 0.01640 0.01430 N5 0.02940 0.02670 0.02150 -0.00210 0.00240 -0.00290 C10 0.01710 0.02900 0.04100 0.00670 0.01070 0.00880 C7 0.02900 0.04200 0.02130 0.01130 0.00480 0.00960 C3 0.34300 0.02400 0.02200 0.02200 -0.01300 0.00100 C6 0.05800 0.03500 0.02020 0.00000 -0.00210 0.00110 C5 0.05100 0.02800 0.02400 -0.00100 -0.00020 0.00230 C1 0.03000 0.03100 0.02130 0.00010 -0.00150 0.00260 C20 0.02030 0.05500 0.03000 -0.00200 0.00280 -0.00340 C4 0.04000 0.03200 0.02000 0.00480 0.00100 0.00700 C25 0.02480 0.03100 0.02370 0.00690 0.00490 0.00800 C19 0.02280 0.02420 0.01990 0.00210 -0.00050 -0.00290 C27 0.02210 0.03800 0.02300 -0.00470 -0.00200 -0.00030 C24 0.01790 0.04500 0.02620 0.00920 0.00070 0.00710 C21 0.01800 0.05700 0.03000 -0.00240 -0.00240 0.00000 C26 0.03100 0.03500 0.02370 0.00100 -0.00250 -0.00100 C22 0.02280 0.02390 0.02040 0.00290 0.00380 0.00340 C16 0.02900 0.03700 0.03050 0.01010 0.00580 0.00920 C18 0.02400 0.03600 0.04900 0.00850 0.01180 0.01900 C17 0.02340 0.04300 0.03900 0.00990 0.01110 0.01550 C13 0.02600 0.03600 0.05100 0.01480 0.01640 0.01500 C2 0.23600 0.02400 0.02500 0.01900 -0.01400 0.00000 C9 0.23700 0.03700 0.02100 0.04500 -0.00300 -0.00100 C23 0.02230 0.03700 0.01910 0.00240 -0.00250 0.00160 C8 0.18400 0.02900 0.02900 0.03800 0.00700 0.00600 C11 0.04200 0.02700 0.09700 0.01000 0.02100 0.02700 C14 0.04700 0.07500 0.08200 0.03100 0.04500 0.04600 C15 0.04700 0.06600 0.07200 0.03500 0.03600 0.04700 C12 0.03000 0.04500 0.17000 0.01200 0.03500 0.05700 #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_3 _chemical_name_common 'C27 H23 Cl2 Co N7 O' _cell_length_a 26.150(10) _cell_length_b 15.464(5) _cell_length_c 9.002(3) _cell_angle_alpha 90.000000 _cell_angle_beta 103.994(6) _cell_angle_gamma 90.000000 _cell_volume 3532.221840 _space_group_name_H-M_alt 'C 2' _space_group_IT_number 5 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Co1 1.0 0.20641(2) 0.06403(3) 0.00840(6) Uani 0.040533 Co Cl1 1.0 0.23755(11) -0.04988(16) 0.1914(4) Uani 0.111468 Cl N5 1.0 -0.21854(14) 0.6152(2) 0.0147(4) Uani 0.035655 N N2 1.0 0.16940(14) 0.2578(2) 0.2973(4) Uani 0.037021 N N6 1.0 -0.13193(14) 0.6309(2) 0.0662(4) Uani 0.037061 N C4 1.0 0.14948(16) 0.3439(2) 0.3116(4) Uani 0.035282 C N4 1.0 0.19037(13) 0.8675(2) 0.6719(4) Uani 0.038219 N C25 1.0 0.02861(17) 0.5952(4) 0.2876(5) Uani 0.041067 C C2 1.0 0.1878(2) 0.1195(4) 0.3266(5) Uani 0.045366 C H2A 1.0 0.192800 0.064100 0.367700 Uiso 0.054000 H N3 1.0 0.21063(16) 0.9768(2) 0.8330(4) Uani 0.040604 N N1 1.0 0.19600(14) 0.1456(2) 0.1868(4) Uani 0.038806 N C22 1.0 -0.07856(16) 0.6187(2) 0.1358(5) Uani 0.035826 C C19 1.0 -0.17333(16) 0.5853(4) 0.0911(5) Uani 0.040973 C H19A 1.0 -0.169800 0.537600 0.155800 Uiso 0.049000 H Cl2 1.0 0.16882(14) 0.1601(2) -0.1825(4) Uani 0.135137 Cl C1 1.0 0.18437(17) 0.2295(4) 0.1716(5) Uani 0.037783 C H1A 1.0 0.186200 0.263400 0.087800 Uiso 0.046000 H C7 1.0 0.10598(16) 0.5036(4) 0.3447(5) Uani 0.038942 C C27 1.0 -0.04262(16) 0.6861(4) 0.1413(4) Uani 0.037657 C H27A 1.0 -0.053800 0.739300 0.096600 Uiso 0.045000 H C13 1.0 0.16452(16) 0.7917(2) 0.6038(5) Uani 0.036508 C C20 1.0 -0.2067(2) 0.6871(4) -0.0641(7) Uani 0.048878 C H20A 1.0 -0.231300 0.723200 -0.126500 Uiso 0.059000 H N7 1.0 0.08099(16) 0.5825(2) 0.3624(5) Uani 0.047087 N C16 1.0 0.10976(17) 0.6517(2) 0.4476(5) Uani 0.038346 C C24 1.0 -0.00886(18) 0.5281(4) 0.2780(5) Uani 0.043765 C H24A 1.0 0.002100 0.475100 0.323800 Uiso 0.052000 H C21 1.0 -0.1532(2) 0.6960(4) -0.0351(7) Uani 0.056285 C H21A 1.0 -0.134800 0.737600 -0.075500 Uiso 0.067000 H C9 1.0 0.1579(2) 0.3800(4) 0.4544(5) Uani 0.045742 C H9A 1.0 0.178200 0.351600 0.539600 Uiso 0.055000 H O1W 1.0 0.12617(16) 0.0240(4) -0.0138(5) Uani 0.073804 O H9B 1.0 0.119000 -0.021400 0.040500 Uiso 0.088000 H H9C 1.0 0.099800 0.052600 -0.077400 Uiso 0.088000 H C26 1.0 0.01068(16) 0.6727(4) 0.2152(5) Uani 0.040217 C H26A 1.0 0.034700 0.717200 0.215700 Uiso 0.048000 H C15 1.0 0.08528(18) 0.7060(4) 0.5321(5) Uani 0.043504 C H15A 1.0 0.050800 0.695100 0.537800 Uiso 0.052000 H C6 1.0 0.1008(2) 0.4679(4) 0.2034(7) Uani 0.051102 C H6A 1.0 0.083200 0.498300 0.117100 Uiso 0.061000 H C12 1.0 0.2191(2) 0.9248(4) 0.6082(7) Uani 0.049537 C H12A 1.0 0.228300 0.919500 0.515000 Uiso 0.060000 H C23 1.0 -0.06100(18) 0.5385(2) 0.2032(5) Uani 0.042679 C H23A 1.0 -0.084500 0.492800 0.197200 Uiso 0.051000 H C11 1.0 0.2316(2) 0.9920(4) 0.7113(7) Uani 0.047325 C H11A 1.0 0.251300 1.040300 0.699400 Uiso 0.056000 H C14 1.0 0.11249(18) 0.7766(4) 0.6082(5) Uani 0.045908 C H14A 1.0 0.095800 0.814000 0.662300 Uiso 0.055000 H C18 1.0 0.1897(2) 0.7338(4) 0.5292(7) Uani 0.051186 C H18A 1.0 0.225300 0.741100 0.533400 Uiso 0.061000 H C17 1.0 0.1631(2) 0.6657(4) 0.4493(7) Uani 0.054007 C H17A 1.0 0.180300 0.628600 0.395900 Uiso 0.065000 H C3 1.0 0.17116(18) 0.1908(4) 0.3931(5) Uani 0.041364 C H3B 1.0 0.162600 0.192400 0.487600 Uiso 0.050000 H C10 1.0 0.18585(18) 0.9016(2) 0.8069(5) Uani 0.039749 C H10A 1.0 0.167800 0.875700 0.872400 Uiso 0.048000 H C5 1.0 0.1214(2) 0.3877(4) 0.1869(5) Uani 0.045095 C H5B 1.0 0.116100 0.363100 0.090100 Uiso 0.054000 H C8 1.0 0.1353(2) 0.4604(4) 0.4693(5) Uani 0.046113 C H8A 1.0 0.140200 0.485200 0.565900 Uiso 0.055000 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co1 0.05060 0.03240 0.04030 -0.00150 0.01430 -0.00690 Cl1 0.14800 0.09610 0.10500 -0.02700 0.05920 -0.02660 N5 0.05100 0.02860 0.02820 0.00260 0.01120 0.00360 N2 0.05020 0.03570 0.02830 0.00190 0.01560 -0.00550 N6 0.04700 0.02970 0.03320 0.00340 0.00720 -0.00220 C4 0.04600 0.03000 0.02870 0.00330 0.00680 0.00010 N4 0.03950 0.02890 0.04400 -0.00120 0.00570 -0.00590 C25 0.05000 0.03780 0.03800 -0.00140 0.01570 -0.01470 C2 0.06400 0.03540 0.04000 0.00890 0.01900 0.00130 N3 0.04950 0.03160 0.03800 0.00080 0.00530 -0.00260 N1 0.05200 0.03090 0.03490 0.00060 0.01320 -0.00300 C22 0.04800 0.02840 0.03100 0.00050 0.00940 -0.00460 C19 0.04600 0.04600 0.03000 0.00720 0.00740 0.00910 Cl2 0.15500 0.11760 0.14500 -0.01530 0.06000 -0.03590 C1 0.05000 0.03980 0.02510 0.00330 0.01210 0.00000 C7 0.04200 0.04210 0.03300 0.00330 0.00960 -0.00720 C27 0.05100 0.03600 0.02800 0.00110 0.01350 -0.00050 C13 0.04400 0.02870 0.03500 0.00350 0.00600 -0.00360 C20 0.05400 0.04200 0.04500 -0.00410 0.00100 0.01180 N7 0.04470 0.04700 0.04700 0.00560 0.00610 -0.01430 C16 0.04400 0.03130 0.03900 -0.00290 0.00860 -0.00790 C24 0.05300 0.03190 0.04300 0.00500 0.00500 -0.00020 C21 0.05500 0.03650 0.07300 0.00090 0.00700 0.02300 C9 0.05900 0.04900 0.02600 0.00250 0.00400 -0.01210 O1W 0.05400 0.07600 0.09500 -0.01060 0.02500 -0.02000 C26 0.04300 0.04140 0.03800 0.00040 0.01320 -0.00960 C15 0.04700 0.04900 0.03700 -0.00190 0.01500 -0.01650 C6 0.06900 0.04000 0.04300 0.01980 0.01100 0.00430 C12 0.05900 0.05000 0.04400 -0.00470 0.02100 -0.00940 C23 0.05200 0.03330 0.04300 0.00170 0.01200 -0.00530 C11 0.05800 0.03480 0.05500 -0.00830 0.02500 -0.01010 C14 0.05000 0.04600 0.04700 0.00100 0.02200 -0.01390 C18 0.04200 0.04700 0.06800 0.00000 0.02000 -0.01600 C17 0.05000 0.04700 0.06700 0.00900 0.01800 -0.02100 C3 0.05800 0.03720 0.03300 0.00100 0.01900 -0.00420 C10 0.05200 0.03020 0.03600 -0.00090 0.00860 -0.00360 C5 0.05800 0.05100 0.02600 0.01180 0.00960 -0.00880 C8 0.07300 0.03730 0.02600 0.01300 0.00800 0.00190 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