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tcheng92金虫 (小有名气)
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[求助]
求一个金属有机框架的cif结构文件已有1人参与
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求ZIF-62的cif文件，不知道在哪儿可以找到？多谢。 只找到了晶格常数(Pbca, a=15.6620(14) Å, b=15.6621(13) Å, c=18.2073(19) Å  |
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【答案】应助回帖
感谢参与，应助指数 +1
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找到一个模拟的结构，你看看行不行。 data_ZIF62_DRY _audit_creation_date 2019-06-03 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'PBCA' _symmetry_Int_Tables_number 61 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 -x,y+1/2,-z+1/2 x+1/2,-y+1/2,-z -x,-y,-z x+1/2,y,-z+1/2 x,-y+1/2,z+1/2 -x+1/2,y+1/2,z _cell_length_a 15.5274 _cell_length_b 15.7743 _cell_length_c 18.2056 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Zn Zn 0.99520 0.33640 0.81333 Zn Zn 0.69520 0.63410 0.59740 C1 C 0.58510 0.85590 0.95450 N1 N 0.65910 0.86980 0.99170 N1 N 0.58790 0.87370 0.88290 C2 C 0.71290 0.89940 0.93410 C2 C 0.66940 0.90090 0.87190 C1 C 0.59000 0.77260 0.20140 N1 N 0.55590 0.69590 0.21890 N1 N 0.62730 0.76910 0.13750 C2 C 0.57660 0.64670 0.15860 C2 C 0.62070 0.69050 0.10800 C1 C 0.39290 0.51370 0.37170 N1 N 0.57590 0.43900 0.68220 N1 N 0.66410 0.53630 0.65820 C2 C 0.62730 0.44100 0.73960 C2 C 0.68440 0.50390 0.72410 C1 C 0.35910 0.77000 0.35910 N1 N 0.44590 0.76410 0.35800 N1 N 0.32060 0.84080 0.38530 C3 C 0.47070 0.84340 0.38860 C3 C 0.39460 0.89040 0.40530 C4 C 0.55230 0.87950 0.40360 C4 C 0.40090 0.97330 0.43690 C4 C 0.55470 0.95840 0.43360 C4 C 0.48110 1.00360 0.44960 H1 H 0.52603 0.83066 0.98457 H2 H 0.78258 0.91750 0.94604 H2 H 0.69108 0.92092 0.81464 H1 H 0.58326 0.82813 0.24106 H2 H 0.55606 0.57736 0.15652 H2 H 0.65020 0.67664 0.05193 H1 H 0.40615 0.50985 0.43320 H2 H 0.61668 0.39512 0.78713 H2 H 0.73757 0.52008 0.76494 H1 H 0.31809 0.71526 0.33793 H4 H 0.61350 0.84253 0.39053 H4 H 0.33998 1.01061 0.45018 H4 H 0.61926 0.98948 0.44642 H4 H 0.48995 0.06928 0.47461 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type Zn1 N19 2.003 2_665 S Zn1 N5 1.901 8_645 S Zn1 N14 2.048 6_556 S Zn1 N9 1.961 2_665 S Zn2 N15 1.959 . S Zn2 N4 2.005 7_564 S Zn2 N10 1.994 7_565 S Zn2 N20 2.012 4_566 S C3 N4 1.352 . S C3 N5 1.334 . S C3 H27 1.140 . S N4 C6 1.420 . S N4 Zn2 2.005 7_565 S N5 C7 1.351 . S N5 Zn1 1.901 8_655 S C6 C7 1.319 . S C6 H28 1.140 . S C7 H29 1.140 . S C8 N9 1.359 . S C8 N10 1.301 . S C8 H30 1.140 . S N9 C11 1.382 . S N9 Zn1 1.961 2_664 S N10 C12 1.355 . S N10 Zn2 1.994 7_564 S C11 C12 1.340 . S C11 H31 1.140 . S C12 H32 1.140 . S C13 N15 1.304 5_666 S C13 N14 1.325 5_666 S C13 H33 1.140 . S N14 C16 1.315 . S N14 Zn1 2.048 6_456 S N14 C13 1.325 5_666 S N15 C17 1.342 . S N15 C13 1.304 5_666 S C16 C17 1.360 . S C16 H34 1.140 . S C17 H35 1.140 . S C18 N19 1.351 . S C18 N20 1.354 . S C18 H36 1.140 . S N19 C21 1.422 . S N19 Zn1 2.003 2_664 S N20 C22 1.437 . S N20 Zn2 2.012 4_466 S C21 C22 1.428 . S C21 C23 1.416 . S C22 C24 1.432 . S C23 C25 1.360 . S C23 H37 1.140 . S C24 C26 1.354 . S C24 H38 1.140 . S C25 C26 1.378 . S C25 H39 1.140 . S C26 H40 1.140 1_565 S H40 C26 1.140 1_545 S |
2楼2022-01-26 02:48:39
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★
tcheng92: 金币+10, ★★★很有帮助, 多谢 2022-01-28 07:52:50
tcheng92: 金币+10, ★★★很有帮助, 多谢 2022-01-28 07:52:50
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找到了原始数据。 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_ZIF62,CAG _audit_block_doi 10.5517/ccqj9fy _database_code_depnum_ccdc_archive 'CCDC 671070' loop_ _citation_id _citation_doi _citation_year 1 10.1126/science.1152516 2008 _audit_update_record ; 2007-12-14 deposited with the CCDC. 2022-01-25 downloaded from the CCDC. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ZIF62,CAG _chemical_melting_point ? _chemical_formula_moiety 'C54 H51 N32 Zn8, C6 N2 O2' _chemical_formula_sum 'C60 H51 N34 O2 Zn8' _chemical_formula_weight 1803.47 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 15.6620(14) _cell_length_b 15.6621(13) _cell_length_c 18.2073(19) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4466.2(7) _cell_formula_units_Z 2 _cell_measurement_temperature 258(2) _cell_measurement_reflns_used 7365 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 64.10 _exptl_crystal_description prismic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.341 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1810 _exptl_absorpt_coefficient_mu 2.787 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.636 _exptl_absorpt_correction_T_max 0.712 _exptl_absorpt_process_details sadabs _exptl_special_details ; Due to the highly porous nature of this compound solvent included in the pores was highly disordered causing a high background which washed out high angle data. Therefore diffraction was limited to a theta max 55.98. ; _diffrn_ambient_temperature 258(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17208 _diffrn_reflns_av_R_equivalents 0.0302 _diffrn_reflns_av_sigmaI/netI 0.0167 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 4.86 _diffrn_reflns_theta_max 55.98 _reflns_number_total 2873 _reflns_number_gt 2705 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The contents per 2 Zn (independent) = 4 linkers; 3 are unsubstituted imidazole with no disorder and the fourth is 0.375(11) benzimidazole and 0.625(11) imidazole. Note that this fourth position can hold a maximum of 50% benzimidazole because a center of symmetry in this space group would bring the benzene rings related by this center into contact with each other. No such limitation exists for the unsubstituted imidazole. With the exception of the 4 partial occupancy benzene carbon atoms and the solvent atoms, all non-hydrogen atoms have been refined anisotropically. All hydrogen atoms have been placed in geometrically located positions and their displacement parameters are tied to those of the attached carbon atoms. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1186P)^2^+5.7107P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2873 _refine_ls_number_parameters 236 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0608 _refine_ls_R_factor_gt 0.0590 _refine_ls_wR_factor_ref 0.1890 _refine_ls_wR_factor_gt 0.1864 _refine_ls_goodness_of_fit_ref 1.139 _refine_ls_restrained_S_all 1.147 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1091(4) 0.1149(5) 0.5986(5) 0.093(2) Uani 1 1 d . A 1 H1 H 0.1095 0.0600 0.5791 0.112 Uiso 0.625(11) 1 calc PR B 1 C2 C 0.1006(10) 0.0400(10) 0.5491(8) 0.071(5) Uiso 0.375(11) 1 d P B 2 H2 H 0.1489 0.0166 0.5297 0.085 Uiso 0.37 1 d P B 2 C3 C 0.0207(11) 0.0090(12) 0.5370(9) 0.080(5) Uiso 0.375(11) 1 d P B 2 H3 H 0.0155 -0.0433 0.5133 0.096 Uiso 0.375(11) 1 calc PR B 1 C4 C -0.0528(13) 0.0503(12) 0.5578(10) 0.087(5) Uiso 0.375(11) 1 d P . . H4 H -0.1059 0.0267 0.5475 0.104 Uiso 0.375(11) 1 calc PR B 2 C5 C -0.0459(12) 0.1353(11) 0.5978(9) 0.076(5) Uiso 0.375(11) 1 d P A . H5 H -0.0935 0.1686 0.6085 0.091 Uiso 0.375(11) 1 calc PR B 1 C6 C 0.0367(4) 0.1600(4) 0.6172(4) 0.0848(19) Uani 1 1 d . A 1 H6 H -0.0194 0.1415 0.6115 0.102 Uiso 0.63 1 d P B 1 C7 C 0.3816(6) 0.3154(4) 0.6130(4) 0.101(3) Uani 1 1 d . . 1 H7 H 0.3628 0.3363 0.5681 0.122 Uiso 1 1 calc R . 1 C8 C 0.3143(6) 0.0143(5) 0.7217(5) 0.126(3) Uani 1 1 d . . 1 H8 H 0.2696 0.0387 0.7480 0.151 Uiso 1 1 calc R . 1 C9 C 0.2880(7) 0.0870(10) 0.4370(6) 0.194(7) Uani 1 1 d . . 1 H9 H 0.2348 0.0611 0.4417 0.233 Uiso 1 1 calc R . 1 C10 C -0.0993(3) 0.3482(4) 0.5422(3) 0.0667(15) Uani 1 1 d . . 1 H10 H -0.0566 0.3181 0.5178 0.080 Uiso 1 1 calc R . 1 C11 C -0.1671(7) 0.4063(9) 0.6260(5) 0.180(6) Uani 1 1 d . . 1 H11 H -0.1842 0.4271 0.6715 0.216 Uiso 1 1 calc R . 1 C12 C -0.0920(3) 0.2358(4) 0.7978(3) 0.0657(14) Uani 1 1 d . . 1 H12 H -0.0898 0.1876 0.7681 0.079 Uiso 1 1 calc R . 1 C13 C -0.0743(6) 0.3598(4) 0.8359(4) 0.107(3) Uani 1 1 d . . 1 H13 H -0.0583 0.4168 0.8396 0.128 Uiso 1 1 calc R . 1 C14 C 0.1363(6) 0.4507(5) 0.7461(4) 0.115(3) Uani 1 1 d . . 1 H14 H 0.1395 0.4251 0.7920 0.138 Uiso 1 1 calc R . 1 C15 C 0.0978(3) 0.4853(4) 0.6396(3) 0.0663(14) Uani 1 1 d . . 1 H15 H 0.0675 0.4874 0.5957 0.080 Uiso 1 1 calc R . 1 C17 C 0.1483(3) 0.2348(3) 0.6391(3) 0.0609(13) Uani 1 1 d . A . H17 H 0.1825 0.2809 0.6523 0.073 Uiso 1 1 calc R . . N1 N 0.1801(3) 0.1627(3) 0.6130(3) 0.0688(12) Uani 1 1 d . . . N2 N 0.3698(3) 0.2362(3) 0.6382(2) 0.0640(11) Uani 1 1 d . . . N3 N 0.3385(3) 0.0380(3) 0.6542(3) 0.0676(12) Uani 1 1 d . . . N4 N 0.3323(3) 0.1238(3) 0.4923(3) 0.0722(13) Uani 1 1 d . . . N5 N -0.0943(3) 0.3648(3) 0.6124(3) 0.0711(13) Uani 1 1 d . . . N6 N -0.0574(3) 0.3079(3) 0.7791(2) 0.0687(12) Uani 1 1 d . . . N7 N 0.0802(3) 0.4299(3) 0.6915(2) 0.0649(11) Uani 1 1 d . . . N8 N 0.0637(3) 0.2364(3) 0.6451(3) 0.0654(12) Uani 1 1 d . . . Zn1 Zn 0.30343(4) 0.13921(5) 0.59659(4) 0.0618(3) Uani 1 1 d . A . Zn2 Zn -0.00257(4) 0.33501(5) 0.68329(4) 0.0606(4) Uani 1 1 d . A . N1S N 0.6726(11) 0.1711(11) 0.6026(8) 0.123(5) Uiso 0.50 1 d PDU . . O1S O 0.8108(16) 0.1327(14) 0.5718(13) 0.209(9) Uiso 0.50 1 d PDU . . C1S C 0.7663(15) 0.192(2) 0.6016(19) 0.283(19) Uiso 0.50 1 d PDU . . C2S C 0.644(3) 0.255(2) 0.573(2) 0.33(2) Uiso 0.50 1 d PDU . . C3S C 0.665(2) 0.203(2) 0.6821(12) 0.201(11) Uiso 0.50 1 d PDU . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.065(4) 0.061(4) 0.155(7) -0.024(4) 0.010(4) -0.004(3) C6 0.057(4) 0.074(4) 0.123(6) -0.017(4) 0.010(4) -0.008(3) C7 0.145(7) 0.064(4) 0.095(5) 0.015(4) -0.059(5) -0.012(4) C8 0.145(7) 0.099(6) 0.134(7) 0.039(5) 0.083(6) 0.051(5) C9 0.145(9) 0.314(18) 0.123(7) -0.082(10) 0.048(7) -0.155(11) C10 0.050(3) 0.079(4) 0.071(4) -0.008(3) 0.008(3) 0.009(3) C11 0.135(8) 0.301(16) 0.103(6) -0.085(8) -0.031(6) 0.124(10) C12 0.066(3) 0.066(4) 0.065(3) -0.005(3) 0.007(3) -0.006(3) C13 0.145(7) 0.069(4) 0.106(5) -0.019(4) 0.056(5) -0.023(4) C14 0.144(7) 0.095(5) 0.105(5) 0.036(4) -0.057(5) -0.044(5) C15 0.062(3) 0.070(3) 0.067(3) -0.004(3) -0.008(3) -0.007(3) C17 0.048(3) 0.062(3) 0.072(3) -0.007(3) 0.005(2) -0.005(2) N1 0.054(3) 0.068(3) 0.084(3) -0.009(2) 0.003(2) 0.001(2) N2 0.062(3) 0.067(3) 0.063(3) -0.002(2) -0.010(2) -0.004(2) N3 0.063(3) 0.063(3) 0.076(3) 0.001(2) 0.012(2) 0.007(2) N4 0.057(3) 0.088(3) 0.072(3) -0.017(2) 0.000(2) -0.012(3) N5 0.056(3) 0.089(4) 0.068(3) -0.012(2) 0.004(2) 0.017(2) N6 0.072(3) 0.069(3) 0.066(3) -0.004(2) 0.013(2) -0.004(2) N7 0.068(3) 0.063(3) 0.064(3) 0.007(2) -0.006(2) -0.006(2) N8 0.053(3) 0.063(3) 0.081(3) -0.006(2) 0.007(2) 0.000(2) Zn1 0.0512(5) 0.0624(6) 0.0717(6) -0.0052(3) 0.0001(3) 0.0040(3) Zn2 0.0531(5) 0.0647(6) 0.0639(6) 0.0011(3) 0.0076(3) 0.0003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.365(8) . ? C1 C6 1.378(9) . ? C1 H1 0.9300 . ? C2 C3 1.36(2) . ? C2 H2 0.9114 . ? C3 C4 1.37(3) . ? C3 H3 0.9300 . ? C4 C5 1.52(2) . ? C4 H4 0.9300 . ? C5 C6 1.40(2) . ? C5 H5 0.9300 . ? C5 H6 0.4950 . ? C6 N8 1.366(8) . ? C6 H6 0.9316 . ? C7 N2 1.335(8) . ? C7 C13 1.350(10) 6_657 ? C7 H7 0.9300 . ? C8 C14 1.337(10) 8_655 ? C8 N3 1.339(9) . ? C8 H8 0.9300 . ? C9 C11 1.350(12) 4_556 ? C9 N4 1.351(10) . ? C9 H9 0.9300 . ? C10 N5 1.307(7) . ? C10 N4 1.318(7) 4_456 ? C10 H10 0.9300 . ? C11 N5 1.335(10) . ? C11 C9 1.350(12) 4_456 ? C11 H11 0.9300 . ? C12 N6 1.299(7) . ? C12 N2 1.310(7) 6_557 ? C12 H12 0.9300 . ? C13 N6 1.341(8) . ? C13 C7 1.350(10) 6_557 ? C13 H13 0.9300 . ? C14 C8 1.337(10) 8_665 ? C14 N7 1.365(8) . ? C14 H14 0.9300 . ? C15 N7 1.312(7) . ? C15 N3 1.322(7) 8_665 ? C15 H15 0.9300 . ? C17 N1 1.324(7) . ? C17 N8 1.330(7) . ? C17 H17 0.9300 . ? N1 Zn1 1.989(5) . ? N2 C12 1.310(7) 6_657 ? N2 Zn1 1.990(4) . ? N3 C15 1.322(7) 8_655 ? N3 Zn1 1.978(5) . ? N4 C10 1.318(7) 4_556 ? N4 Zn1 1.967(5) . ? N5 Zn2 1.987(5) . ? N6 Zn2 1.990(4) . ? N7 Zn2 1.977(5) . ? N8 Zn2 1.986(4) . ? N1S C2S 1.487(19) . ? N1S C1S 1.505(19) . ? N1S C3S 1.534(17) . ? O1S C1S 1.285(19) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C6 110.0(6) . . ? N1 C1 H1 125.0 . . ? C6 C1 H1 125.0 . . ? C3 C2 H2 123.8 . . ? C2 C3 C4 123.9(18) . . ? C2 C3 H3 118.0 . . ? C4 C3 H3 118.0 . . ? C3 C4 C5 119.1(17) . . ? C3 C4 H4 120.5 . . ? C5 C4 H4 120.5 . . ? C6 C5 C4 115.4(15) . . ? C6 C5 H5 122.3 . . ? C4 C5 H5 122.3 . . ? C6 C5 H6 16.1 . . ? C4 C5 H6 118.1 . . ? H5 C5 H6 117.2 . . ? N8 C6 C1 106.6(6) . . ? N8 C6 C5 128.5(9) . . ? C1 C6 C5 123.9(9) . . ? N8 C6 H6 127.3 . . ? C1 C6 H6 126.1 . . ? C5 C6 H6 8.5 . . ? N2 C7 C13 108.2(6) . 6_657 ? N2 C7 H7 125.9 . . ? C13 C7 H7 125.9 6_657 . ? C14 C8 N3 110.3(6) 8_655 . ? C14 C8 H8 124.9 8_655 . ? N3 C8 H8 124.9 . . ? C11 C9 N4 109.4(7) 4_556 . ? C11 C9 H9 125.3 4_556 . ? N4 C9 H9 125.3 . . ? N5 C10 N4 116.6(5) . 4_456 ? N5 C10 H10 121.7 . . ? N4 C10 H10 121.7 4_456 . ? N5 C11 C9 109.0(8) . 4_456 ? N5 C11 H11 125.5 . . ? C9 C11 H11 125.5 4_456 . ? N6 C12 N2 114.8(5) . 6_557 ? N6 C12 H12 122.6 . . ? N2 C12 H12 122.6 6_557 . ? N6 C13 C7 108.7(6) . 6_557 ? N6 C13 H13 125.7 . . ? C7 C13 H13 125.7 6_557 . ? C8 C14 N7 108.0(6) 8_665 . ? C8 C14 H14 126.0 8_665 . ? N7 C14 H14 126.0 . . ? N7 C15 N3 115.3(5) . 8_665 ? N7 C15 H15 122.4 . . ? N3 C15 H15 122.4 8_665 . ? N1 C17 N8 114.8(5) . . ? N1 C17 H17 122.6 . . ? N8 C17 H17 122.6 . . ? C17 N1 C1 103.3(5) . . ? C17 N1 Zn1 125.2(4) . . ? C1 N1 Zn1 131.4(4) . . ? C12 N2 C7 104.3(5) 6_657 . ? C12 N2 Zn1 125.0(4) 6_657 . ? C7 N2 Zn1 130.6(4) . . ? C15 N3 C8 103.0(5) 8_655 . ? C15 N3 Zn1 127.1(4) 8_655 . ? C8 N3 Zn1 129.1(4) . . ? C10 N4 C9 101.8(6) 4_556 . ? C10 N4 Zn1 127.3(4) 4_556 . ? C9 N4 Zn1 130.8(5) . . ? C10 N5 C11 103.1(6) . . ? C10 N5 Zn2 129.2(4) . . ? C11 N5 Zn2 127.7(5) . . ? C12 N6 C13 104.0(5) . . ? C12 N6 Zn2 126.5(4) . . ? C13 N6 Zn2 129.3(4) . . ? C15 N7 C14 103.3(5) . . ? C15 N7 Zn2 125.5(4) . . ? C14 N7 Zn2 131.0(4) . . ? C17 N8 C6 105.1(5) . . ? C17 N8 Zn2 124.3(4) . . ? C6 N8 Zn2 130.5(4) . . ? N4 Zn1 N3 110.5(2) . . ? N4 Zn1 N1 113.0(2) . . ? N3 Zn1 N1 109.8(2) . . ? N4 Zn1 N2 109.95(19) . . ? N3 Zn1 N2 105.33(19) . . ? N1 Zn1 N2 108.0(2) . . ? N7 Zn2 N8 105.57(19) . . ? N7 Zn2 N5 110.3(2) . . ? N8 Zn2 N5 109.44(19) . . ? N7 Zn2 N6 112.10(19) . . ? N8 Zn2 N6 111.5(2) . . ? N5 Zn2 N6 107.9(2) . . ? C2S N1S C1S 95.6(18) . . ? C2S N1S C3S 92.0(17) . . ? C1S N1S C3S 90.7(16) . . ? O1S C1S N1S 112(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 C3 C4 C5 -1(3) . . . . ? C3 C4 C5 C6 -7(2) . . . . ? N1 C1 C6 N8 -1.3(10) . . . . ? N1 C1 C6 C5 168.6(10) . . . . ? C4 C5 C6 N8 171.4(11) . . . . ? C4 C5 C6 C1 3.8(18) . . . . ? N8 C17 N1 C1 2.2(7) . . . . ? N8 C17 N1 Zn1 179.6(4) . . . . ? C6 C1 N1 C17 -0.5(9) . . . . ? C6 C1 N1 Zn1 -177.6(5) . . . . ? C13 C7 N2 C12 -1.0(9) 6_657 . . 6_657 ? C13 C7 N2 Zn1 174.8(6) 6_657 . . . ? C14 C8 N3 C15 1.0(10) 8_655 . . 8_655 ? C14 C8 N3 Zn1 -169.0(6) 8_655 . . . ? C11 C9 N4 C10 1.2(16) 4_556 . . 4_556 ? C11 C9 N4 Zn1 178.3(9) 4_556 . . . ? N4 C10 N5 C11 1.3(10) 4_456 . . . ? N4 C10 N5 Zn2 -179.6(4) 4_456 . . . ? C9 C11 N5 C10 -0.4(16) 4_456 . . . ? C9 C11 N5 Zn2 -179.6(10) 4_456 . . . ? N2 C12 N6 C13 0.2(8) 6_557 . . . ? N2 C12 N6 Zn2 -174.5(4) 6_557 . . . ? C7 C13 N6 C12 0.4(10) 6_557 . . . ? C7 C13 N6 Zn2 174.9(6) 6_557 . . . ? N3 C15 N7 C14 2.2(8) 8_665 . . . ? N3 C15 N7 Zn2 -173.3(4) 8_665 . . . ? C8 C14 N7 C15 -2.7(9) 8_665 . . . ? C8 C14 N7 Zn2 172.4(6) 8_665 . . . ? N1 C17 N8 C6 -3.1(7) . . . . ? N1 C17 N8 Zn2 179.4(4) . . . . ? C1 C6 N8 C17 2.5(8) . . . . ? C5 C6 N8 C17 -166.8(10) . . . . ? C1 C6 N8 Zn2 179.9(5) . . . . ? C5 C6 N8 Zn2 10.6(14) . . . . ? C10 N4 Zn1 N3 -96.2(5) 4_556 . . . ? C9 N4 Zn1 N3 87.3(11) . . . . ? C10 N4 Zn1 N1 140.4(5) 4_556 . . . ? C9 N4 Zn1 N1 -36.1(12) . . . . ? C10 N4 Zn1 N2 19.6(6) 4_556 . . . ? C9 N4 Zn1 N2 -156.8(11) . . . . ? C15 N3 Zn1 N4 28.8(5) 8_655 . . . ? C8 N3 Zn1 N4 -163.5(7) . . . . ? C15 N3 Zn1 N1 154.0(5) 8_655 . . . ? C8 N3 Zn1 N1 -38.2(8) . . . . ? C15 N3 Zn1 N2 -89.9(5) 8_655 . . . ? C8 N3 Zn1 N2 77.8(7) . . . . ? C17 N1 Zn1 N4 -114.6(5) . . . . ? C1 N1 Zn1 N4 62.1(7) . . . . ? C17 N1 Zn1 N3 121.6(5) . . . . ? C1 N1 Zn1 N3 -61.7(7) . . . . ? C17 N1 Zn1 N2 7.3(5) . . . . ? C1 N1 Zn1 N2 -176.1(7) . . . . ? C12 N2 Zn1 N4 -136.4(5) 6_657 . . . ? C7 N2 Zn1 N4 48.7(7) . . . . ? C12 N2 Zn1 N3 -17.3(5) 6_657 . . . ? C7 N2 Zn1 N3 167.7(7) . . . . ? C12 N2 Zn1 N1 99.9(5) 6_657 . . . ? C7 N2 Zn1 N1 -75.1(7) . . . . ? C15 N7 Zn2 N8 89.8(5) . . . . ? C14 N7 Zn2 N8 -84.3(7) . . . . ? C15 N7 Zn2 N5 -28.3(5) . . . . ? C14 N7 Zn2 N5 157.5(7) . . . . ? C15 N7 Zn2 N6 -148.6(5) . . . . ? C14 N7 Zn2 N6 37.3(7) . . . . ? C17 N8 Zn2 N7 9.7(5) . . . . ? C6 N8 Zn2 N7 -167.2(6) . . . . ? C17 N8 Zn2 N5 128.4(5) . . . . ? C6 N8 Zn2 N5 -48.5(6) . . . . ? C17 N8 Zn2 N6 -112.2(5) . . . . ? C6 N8 Zn2 N6 70.9(6) . . . . ? C10 N5 Zn2 N7 93.5(6) . . . . ? C11 N5 Zn2 N7 -87.6(10) . . . . ? C10 N5 Zn2 N8 -22.2(6) . . . . ? C11 N5 Zn2 N8 156.7(10) . . . . ? C10 N5 Zn2 N6 -143.8(5) . . . . ? C11 N5 Zn2 N6 35.2(10) . . . . ? C12 N6 Zn2 N7 -156.7(5) . . . . ? C13 N6 Zn2 N7 30.0(8) . . . . ? C12 N6 Zn2 N8 -38.5(5) . . . . ? C13 N6 Zn2 N8 148.1(7) . . . . ? C12 N6 Zn2 N5 81.7(5) . . . . ? C13 N6 Zn2 N5 -91.6(7) . . . . ? C2S N1S C1S O1S -132(3) . . . . ? C3S N1S C1S O1S 136(3) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 55.98 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.879 _refine_diff_density_min -0.312 _refine_diff_density_rms 0.127 |
3楼2022-01-26 02:57:23
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