# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Ai Yuan' _publ_contact_author_email AIHUAYUAN@163.COM _publ_section_title ; Three unique two-fold interpenetrated three-dimensional networks with PtS-type topology constructed from [M(CN)4]2- (M = Ni, Pd, Pt) as "square-planar" building blocks ; loop_ _publ_author_name 'Ai Yuan' 'Ying-Ying Chen' 'Yi-Zhi Li' 'Run-Qin Lu' # Attachment '1_ZnNi.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 743898' #TrackingRef '1_ZnNi.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C4 N4 Ni Zn' _chemical_formula_sum 'C4 N4 Ni Zn' _chemical_formula_weight 228.16 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 '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 Tetragonal _symmetry_space_group_name_H-M 'P4(2)/mcm ' _symmetry_space_group_name_Hall '-P 4c 2c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z+1/2' 'y, -x, z+1/2' '-x, y, -z+1/2' 'x, -y, -z+1/2' 'y, x, -z' '-y, -x, -z' '-x, -y, -z' 'x, y, -z' 'y, -x, -z-1/2' '-y, x, -z-1/2' 'x, -y, z-1/2' '-x, y, z-1/2' '-y, -x, z' 'y, x, z' _cell_length_a 5.2629(15) _cell_length_b 5.2629(15) _cell_length_c 12.987(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 359.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 1668 _cell_measurement_theta_min 2.73 _cell_measurement_theta_max 27.26 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.106 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 220 _exptl_absorpt_coefficient_mu 5.868 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.24 _exptl_absorpt_correction_T_max 0.31 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(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 'Bruker Smart Aepex CCD' _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 2474 _diffrn_reflns_av_R_equivalents 0.0779 _diffrn_reflns_av_sigmaI/netI 0.0433 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.14 _diffrn_reflns_theta_max 25.97 _reflns_number_total 221 _reflns_number_gt 116 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SMART ' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material 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. ; _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^)+(0.05P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 221 _refine_ls_number_parameters 18 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0904 _refine_ls_R_factor_gt 0.0512 _refine_ls_wR_factor_ref 0.1352 _refine_ls_wR_factor_gt 0.1238 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.080 _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 0.8052(14) 0.1948(14) 0.5970(8) 0.041(2) Uani 1 2 d S . . N1 N 0.6953(12) 0.3047(12) 0.6568(7) 0.054(3) Uani 1 2 d S . . Zn1 Zn 0.5000 0.5000 0.7500 0.0370(8) Uani 1 8 d S . . Ni1 Ni 1.0000 0.0000 0.5000 0.0415(9) Uani 1 8 d S . . 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 0.045(4) 0.045(4) 0.035(6) 0.001(4) -0.001(4) 0.010(5) N1 0.068(4) 0.068(4) 0.027(6) 0.002(3) -0.002(3) 0.029(6) Zn1 0.0444(11) 0.0444(11) 0.0223(11) 0.000 0.000 0.000 Ni1 0.0500(12) 0.0500(12) 0.0243(13) 0.000 0.000 0.0110(14) _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 1.127(12) . ? C1 Ni1 1.921(11) . ? N1 Zn1 1.892(9) . ? Zn1 N1 1.892(10) 12_657 ? Zn1 N1 1.892(9) 2_665 ? Zn1 N1 1.892(10) 11_567 ? Ni1 C1 1.921(11) 10_556 ? Ni1 C1 1.921(11) 9_756 ? Ni1 C1 1.921(11) 2_755 ? 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 Ni1 177.5(9) . . ? C1 N1 Zn1 176.3(8) . . ? N1 Zn1 N1 114.2(3) 12_657 . ? N1 Zn1 N1 114.2(3) 12_657 2_665 ? N1 Zn1 N1 100.4(5) . 2_665 ? N1 Zn1 N1 100.4(5) 12_657 11_567 ? N1 Zn1 N1 114.2(3) . 11_567 ? N1 Zn1 N1 114.2(3) 2_665 11_567 ? C1 Ni1 C1 82.0(6) 10_556 . ? C1 Ni1 C1 98.0(6) 10_556 9_756 ? C1 Ni1 C1 180.0(5) . 9_756 ? C1 Ni1 C1 180.0(5) 10_556 2_755 ? C1 Ni1 C1 98.0(6) . 2_755 ? C1 Ni1 C1 82.0(6) 9_756 2_755 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.97 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.564 _refine_diff_density_min -0.692 _refine_diff_density_rms 0.116 # Attachment '2_ZnPd.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 743899' #TrackingRef '2_ZnPd.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C4 N4 Pd Zn' _chemical_formula_sum 'C4 N4 Pd Zn' _chemical_formula_weight 275.85 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 '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 Tetragonal _symmetry_space_group_name_H-M 'P4(2)/mcm ' _symmetry_space_group_name_Hall '-P 4c 2c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z+1/2' 'y, -x, z+1/2' '-x, y, -z+1/2' 'x, -y, -z+1/2' 'y, x, -z' '-y, -x, -z' '-x, -y, -z' 'x, y, -z' 'y, -x, -z-1/2' '-y, x, -z-1/2' 'x, -y, z-1/2' '-x, y, z-1/2' '-y, -x, z' 'y, x, z' _cell_length_a 5.3718(3) _cell_length_b 5.3718(3) _cell_length_c 13.4271(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 387.46(6) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 3263 _cell_measurement_theta_min 2.63 _cell_measurement_theta_max 27.39 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.364 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 256 _exptl_absorpt_coefficient_mu 5.340 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.47 _exptl_absorpt_correction_T_max 0.59 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD' _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 2681 _diffrn_reflns_av_R_equivalents 0.0705 _diffrn_reflns_av_sigmaI/netI 0.0294 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 25.89 _reflns_number_total 232 _reflns_number_gt 184 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material 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. ; _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^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 232 _refine_ls_number_parameters 18 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0585 _refine_ls_R_factor_gt 0.0469 _refine_ls_wR_factor_ref 0.1340 _refine_ls_wR_factor_gt 0.1279 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _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 0.8031(13) 0.1969(13) 0.6009(7) 0.040(2) Uani 1 2 d S . . N1 N 0.7013(12) 0.2987(12) 0.6499(7) 0.052(2) Uani 1 2 d S . . Zn1 Zn 0.5000 0.5000 0.7500 0.0368(7) Uani 1 8 d S . . Pd1 Pd 1.0000 0.0000 0.5000 0.0394(6) Uani 1 8 d S . . 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 0.040(4) 0.040(4) 0.039(4) -0.002(3) 0.002(3) 0.015(4) N1 0.051(4) 0.051(4) 0.054(5) 0.002(3) -0.002(3) 0.013(4) Zn1 0.0437(9) 0.0437(9) 0.0229(10) 0.000 0.000 0.000 Pd1 0.0459(7) 0.0459(7) 0.0264(8) 0.000 0.000 0.0170(7) _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 1.016(13) . ? C1 Pd1 2.018(10) . ? N1 Zn1 2.035(9) . ? Zn1 N1 2.035(9) 12_657 ? Zn1 N1 2.035(9) 2_665 ? Zn1 N1 2.035(9) 11_567 ? Pd1 C1 2.018(10) 10_556 ? Pd1 C1 2.018(10) 2_755 ? Pd1 C1 2.018(10) 9_756 ? 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 Pd1 178.3(11) . . ? C1 N1 Zn1 179.1(11) . . ? N1 Zn1 N1 115.8(3) 12_657 . ? N1 Zn1 N1 115.8(3) 12_657 2_665 ? N1 Zn1 N1 97.4(5) . 2_665 ? N1 Zn1 N1 97.4(5) 12_657 11_567 ? N1 Zn1 N1 115.8(3) . 11_567 ? N1 Zn1 N1 115.8(3) 2_665 11_567 ? C1 Pd1 C1 180.0(4) 10_556 2_755 ? C1 Pd1 C1 95.7(5) 10_556 9_756 ? C1 Pd1 C1 84.3(5) 2_755 9_756 ? C1 Pd1 C1 84.3(5) 10_556 . ? C1 Pd1 C1 95.7(5) 2_755 . ? C1 Pd1 C1 180.0(4) 9_756 . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.89 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.559 _refine_diff_density_min -0.921 _refine_diff_density_rms 0.145 # Attachment '3_ZnPt.cif' data_3 _database_code_depnum_ccdc_archive 'CCDC 743900' #TrackingRef '3_ZnPt.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C4 N4 Pt Zn' _chemical_formula_sum 'C4 N4 Pt Zn' _chemical_formula_weight 364.54 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' N N 0.0061 0.0033 '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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'P4(2)/mcm ' _symmetry_space_group_name_Hall '-P 4c 2c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z+1/2' 'y, -x, z+1/2' '-x, y, -z+1/2' 'x, -y, -z+1/2' 'y, x, -z' '-y, -x, -z' '-x, -y, -z' 'x, y, -z' 'y, -x, -z-1/2' '-y, x, -z-1/2' 'x, -y, z-1/2' '-x, y, z-1/2' '-y, -x, z' 'y, x, z' _cell_length_a 5.3592(4) _cell_length_b 5.3592(4) _cell_length_c 13.455(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 386.45(7) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 2939 _cell_measurement_theta_min 2.64 _cell_measurement_theta_max 27.54 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.133 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 320 _exptl_absorpt_coefficient_mu 21.107 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.09 _exptl_absorpt_correction_T_max 0.12 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(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 'Bruker Smart Apex CCD' _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 2673 _diffrn_reflns_av_R_equivalents 0.0567 _diffrn_reflns_av_sigmaI/netI 0.0196 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 26.00 _reflns_number_total 233 _reflns_number_gt 196 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material 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. ; _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^)+(0.06P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 233 _refine_ls_number_parameters 18 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0326 _refine_ls_R_factor_gt 0.0264 _refine_ls_wR_factor_ref 0.0916 _refine_ls_wR_factor_gt 0.0856 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _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 0.7997(15) 0.2004(15) 0.5988(7) 0.039(3) Uani 1 2 d S . . N1 N 0.6931(13) 0.3069(13) 0.6581(6) 0.041(2) Uani 1 2 d S . . Zn1 Zn 0.5000 0.5000 0.7500 0.0348(7) Uani 1 8 d S . . Pt1 Pt 1.0000 0.0000 0.5000 0.0332(4) Uani 1 8 d S . . 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 0.040(4) 0.040(4) 0.038(5) -0.012(4) 0.012(4) 0.004(5) N1 0.042(3) 0.042(3) 0.039(4) -0.014(3) 0.014(3) 0.005(4) Zn1 0.0380(10) 0.0380(10) 0.0284(14) 0.000 0.000 0.000 Pt1 0.0409(5) 0.0409(5) 0.0178(5) 0.000 0.000 0.0148(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 1.135(13) . ? C1 Pt1 2.019(10) . ? N1 Zn1 1.916(8) . ? Zn1 N1 1.916(8) 12_657 ? Zn1 N1 1.916(8) 2_665 ? Zn1 N1 1.916(8) 11_567 ? Pt1 C1 2.019(10) 10_556 ? Pt1 C1 2.019(10) 9_756 ? Pt1 C1 2.019(10) 2_755 ? 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 Pt1 176.6(11) . . ? C1 N1 Zn1 175.5(10) . . ? N1 Zn1 N1 114.6(3) 12_657 2_665 ? N1 Zn1 N1 114.6(3) 12_657 . ? N1 Zn1 N1 99.6(6) 2_665 . ? N1 Zn1 N1 99.6(6) 12_657 11_567 ? N1 Zn1 N1 114.6(3) 2_665 11_567 ? N1 Zn1 N1 114.6(3) . 11_567 ? C1 Pt1 C1 82.4(7) . 10_556 ? C1 Pt1 C1 180.0(4) . 9_756 ? C1 Pt1 C1 97.6(7) 10_556 9_756 ? C1 Pt1 C1 97.6(7) . 2_755 ? C1 Pt1 C1 180.0(4) 10_556 2_755 ? C1 Pt1 C1 82.4(7) 9_756 2_755 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.750 _refine_diff_density_min -0.797 _refine_diff_density_rms 0.182