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z_zhouxi铜虫 (小有名气)
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[交流]
根据晶体CIF资料转换Simulated XRD
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各位大侠，本人在论坛上看见“根据晶体的CIF数据可以利用软件得到Simulated XRD“，因为本人对这方面是一文盲，我用Mercury试了半天也没弄出来，还请哪位大侠能帮忙转换一下，把相关数据发到我邮箱，万分感谢！ 邮箱：z_zhouxi@163.com 以下是CIF文件里面的内容： data_gznna _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 H8 O6 Zn' _chemical_formula_weight 265.51 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 14.9503(8) _cell_length_b 5.0031(4) _cell_length_c 12.1617(11) _cell_angle_alpha 90.00 _cell_angle_beta 103.647(6) _cell_angle_gamma 90.00 _cell_volume 883.99(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Plate _exptl_crystal_colour Colourless _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.995 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 536 _exptl_absorpt_coefficient_mu 2.784 _exptl_absorpt_correction_type Scalepack _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KAPPACCD _diffrn_measurement_method '2o phi frames + omega to complete' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 8316 _diffrn_reflns_av_R_equivalents 0.069 _diffrn_reflns_av_sigmaI/netI 0.0536 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.45 _diffrn_reflns_theta_max 27.47 _reflns_number_total 1010 _reflns_number_gt 961 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DENZOSMN _computing_data_reduction DENZOSMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XSeed (Barbour 1999)' _computing_publication_material ? _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. ; _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^)+(0.0395P)^2^+1.3168P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0002(16) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1010 _refine_ls_number_parameters 78 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0334 _refine_ls_R_factor_gt 0.0310 _refine_ls_wR_factor_ref 0.0802 _refine_ls_wR_factor_gt 0.0793 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.076 _refine_ls_shift/su_max 0.001 _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 Zn1 Zn 0.0000 0.05651(6) 0.7500 0.01231(19) Uani 1 2 d S . . O1 O 0.10545(11) 0.3143(3) 0.78826(13) 0.0139(3) Uani 1 1 d . . . O2 O 0.06036(11) 0.2518(3) 0.94726(13) 0.0156(4) Uani 1 1 d . . . O3 O -0.05296(13) -0.2193(3) 0.83351(17) 0.0179(4) Uani 1 1 d . . . H32 H -0.060(2) -0.216(7) 0.893(3) 0.021(8) Uiso 1 1 d . . . H31 H -0.071(3) -0.341(9) 0.802(3) 0.038(10) Uiso 1 1 d . . . C1 C 0.11210(15) 0.3646(4) 0.89416(18) 0.0123(4) Uani 1 1 d . . . C2 C 0.18346(16) 0.5644(4) 0.9490(2) 0.0118(4) Uani 1 1 d . . . C3 C 0.25782(15) 0.6209(5) 0.90076(18) 0.0133(4) Uani 1 1 d . . . H3 H 0.2629 0.5334 0.8332 0.016 Uiso 1 1 calc R . . C4 C 0.17583(15) 0.6944(4) 1.04777(19) 0.0145(4) Uani 1 1 d . . . H4 H 0.1252 0.6568 1.0800 0.017 Uiso 1 1 calc R . . 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 Zn1 0.0111(2) 0.0070(2) 0.0177(3) 0.000 0.00099(15) 0.000 O1 0.0145(8) 0.0119(7) 0.0134(7) -0.0033(6) -0.0002(6) -0.0009(6) O2 0.0149(8) 0.0131(7) 0.0174(8) 0.0002(6) 0.0007(6) -0.0052(6) O3 0.0278(9) 0.0113(8) 0.0142(8) -0.0020(7) 0.0042(7) -0.0045(7) C1 0.0124(10) 0.0079(9) 0.0142(10) 0.0011(8) -0.0015(8) 0.0029(7) C2 0.0114(10) 0.0091(10) 0.0128(10) 0.0005(7) -0.0018(8) 0.0006(7) C3 0.0158(11) 0.0122(9) 0.0117(9) -0.0019(8) 0.0024(8) -0.0006(8) C4 0.0143(10) 0.0136(10) 0.0161(10) -0.0007(8) 0.0048(8) -0.0026(8) _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 Zn1 O3 1.9855(18) 2_556 ? Zn1 O3 1.9855(18) . ? Zn1 O1 2.0049(15) . ? Zn1 O1 2.0049(15) 2_556 ? O1 C1 1.293(3) . ? O2 C1 1.253(3) . ? C1 C2 1.499(3) . ? C2 C4 1.394(3) . ? C2 C3 1.403(3) . ? C3 C4 1.392(3) 7_567 ? C4 C3 1.392(3) 7_567 ? 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 O3 Zn1 O3 91.94(12) 2_556 . ? O3 Zn1 O1 100.33(7) 2_556 . ? O3 Zn1 O1 135.65(7) . . ? O3 Zn1 O1 135.65(7) 2_556 2_556 ? O3 Zn1 O1 100.33(7) . 2_556 ? O1 Zn1 O1 99.91(9) . 2_556 ? C1 O1 Zn1 103.16(13) . . ? O2 C1 O1 120.96(19) . . ? O2 C1 C2 122.1(2) . . ? O1 C1 C2 116.91(19) . . ? C4 C2 C3 120.0(2) . . ? C4 C2 C1 120.0(2) . . ? C3 C2 C1 119.9(2) . . ? C4 C3 C2 119.8(2) 7_567 . ? C3 C4 C2 120.2(2) 7_567 . ? 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 O3 Zn1 O1 C1 -133.36(14) 2_556 . . . ? O3 Zn1 O1 C1 -29.73(17) . . . . ? O1 Zn1 O1 C1 86.32(13) 2_556 . . . ? Zn1 O1 C1 O2 2.0(2) . . . . ? Zn1 O1 C1 C2 -177.41(14) . . . . ? O2 C1 C2 C4 -20.6(3) . . . . ? O1 C1 C2 C4 158.8(2) . . . . ? O2 C1 C2 C3 159.6(2) . . . . ? O1 C1 C2 C3 -21.0(3) . . . . ? C4 C2 C3 C4 0.5(4) . . . 7_567 ? C1 C2 C3 C4 -179.71(19) . . . 7_567 ? C3 C2 C4 C3 -0.5(4) . . . 7_567 ? C1 C2 C4 C3 179.70(19) . . . 7_567 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O3 H32 O2 0.75(3) 1.96(4) 2.699(3) 169(3) 5_557 O3 H31 O1 0.74(5) 2.04(5) 2.776(2) 173(4) 2_546 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.869 _refine_diff_density_min -0.889 _refine_diff_density_rms 0.110 |
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z_zhouxi
铜虫 (小有名气)
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- 专业: 催化化学
接上面
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#===END data_gg50 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H12 N2 O4 Zn' _chemical_formula_weight 289.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 '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' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 5.6508(11) _cell_length_b 7.2496(14) _cell_length_c 13.179(3) _cell_angle_alpha 90.00 _cell_angle_beta 100.47(3) _cell_angle_gamma 90.00 _cell_volume 530.90(18) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.812 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 296 _exptl_absorpt_coefficient_mu 2.317 _exptl_absorpt_correction_type Scalepack _exptl_absorpt_correction_T_min 0.3369 _exptl_absorpt_correction_T_max 0.9337 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '2o phi scans + omega to complete' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 2189 _diffrn_reflns_av_R_equivalents 0.0783 _diffrn_reflns_av_sigmaI/netI 0.1132 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.14 _diffrn_reflns_theta_max 27.49 _reflns_number_total 1212 _reflns_number_gt 1021 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement 'DENZO-SMN (Otwinowski, 1989)' _computing_data_reduction 'DENZO-SMN (Otwinowski, 1989)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XSeed (Barbour, 1999)' _computing_publication_material ? _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. ; _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^)+(0.0339P)^2^+0.2266P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.004(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1212 _refine_ls_number_parameters 87 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0664 _refine_ls_R_factor_gt 0.0511 _refine_ls_wR_factor_ref 0.1297 _refine_ls_wR_factor_gt 0.1229 _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_restrained_S_all 1.103 _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 Zn1 Zn 0.2500 0.36231(8) 0.2500 0.0145(3) Uani 1 2 d S . . O1 O 0.0123(4) 0.1895(4) 0.17916(19) 0.0183(6) Uani 1 1 d . . . O2 O -0.1950(5) 0.4293(4) 0.1017(2) 0.0214(6) Uani 1 1 d . . . N1 N 0.1497(6) 0.5668(5) 0.3400(2) 0.0172(7) Uani 1 1 d . . . C2 C -0.3392(7) 0.1254(5) 0.0568(3) 0.0124(7) Uani 1 1 d . . . C1 C -0.1645(6) 0.2603(5) 0.1166(3) 0.0153(8) Uani 1 1 d . . . C5 C 0.1454(7) 0.7410(5) 0.2792(3) 0.0179(8) Uani 1 1 d . . . H5A H 0.1586 0.8486 0.3262 0.022 Uiso 1 1 calc R . . H5B H -0.0086 0.7506 0.2298 0.022 Uiso 1 1 calc R . . C4 C -0.5700(6) 0.1817(6) 0.0109(3) 0.0149(8) Uani 1 1 d . . . H4 H -0.6186 0.3057 0.0183 0.018 Uiso 1 1 calc R . . C3 C -0.2712(6) -0.0579(5) 0.0454(3) 0.0151(8) Uani 1 1 d . . . H3 H -0.1147 -0.0979 0.0765 0.018 Uiso 1 1 calc R . . H1 H 0.256(7) 0.576(5) 0.395(3) 0.005(9) Uiso 1 1 d . . . H2 H 0.013(10) 0.548(8) 0.355(4) 0.045(15) Uiso 1 1 d . . . 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 Zn1 0.0112(4) 0.0166(4) 0.0142(4) 0.000 -0.0019(2) 0.000 O1 0.0145(13) 0.0165(13) 0.0205(14) 0.0032(11) -0.0059(11) -0.0009(11) O2 0.0141(13) 0.0207(15) 0.0267(14) 0.0022(11) -0.0036(11) -0.0013(12) N1 0.0158(16) 0.0214(18) 0.0134(16) 0.0021(12) 0.0000(14) -0.0001(14) C2 0.0112(17) 0.0154(18) 0.0104(16) 0.0028(12) 0.0013(13) -0.0013(14) C1 0.0099(17) 0.022(2) 0.0138(17) -0.0007(14) 0.0017(13) 0.0002(15) C5 0.0179(19) 0.021(2) 0.0152(17) 0.0011(14) 0.0023(15) 0.0017(16) C4 0.0127(18) 0.0199(19) 0.0116(16) -0.0004(14) 0.0010(14) 0.0004(15) C3 0.0126(17) 0.019(2) 0.0123(16) 0.0034(14) -0.0007(13) 0.0021(15) _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 Zn1 O1 1.947(3) . ? Zn1 O1 1.947(3) 2 ? Zn1 N1 2.042(3) 2 ? Zn1 N1 2.042(3) . ? O1 C1 1.282(4) . ? O2 C1 1.247(5) . ? N1 C5 1.493(5) . ? C2 C4 1.396(5) . ? C2 C3 1.399(5) . ? C2 C1 1.506(5) . ? C5 C5 1.523(7) 2 ? C4 C3 1.385(5) 3_455 ? C3 C4 1.385(5) 3_455 ? 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 O1 Zn1 O1 99.90(15) . 2 ? O1 Zn1 N1 115.40(12) . 2 ? O1 Zn1 N1 120.36(13) 2 2 ? O1 Zn1 N1 120.36(13) . . ? O1 Zn1 N1 115.40(12) 2 . ? N1 Zn1 N1 86.87(18) 2 . ? C1 O1 Zn1 116.1(2) . . ? C5 N1 Zn1 106.4(2) . . ? C4 C2 C3 118.9(3) . . ? C4 C2 C1 120.6(3) . . ? C3 C2 C1 120.4(3) . . ? O2 C1 O1 124.3(3) . . ? O2 C1 C2 119.8(3) . . ? O1 C1 C2 115.9(3) . . ? N1 C5 C5 109.4(2) . 2 ? C3 C4 C2 120.4(4) 3_455 . ? C4 C3 C2 120.6(3) 3_455 . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.606 _refine_diff_density_min -1.454 _refine_diff_density_rms 0.181 |
2楼2010-06-10 19:57:14