#------------------------------------------------------------------------------ #$Date: 2022-07-03 17:13:09 +0100 (Sun, 03 Jul 2022) $ #$Revision: 276507 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/03/3000398.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3000398 loop_ _publ_author_name 'Vinci, Doriana' 'Chateigner, Daniel' _journal_name_full 'Personal communication to COD' _journal_year 2022 _chemical_formula_moiety 'C14 H14 Cl2 N2 O2 Pt1' _chemical_formula_sum 'C14 H14 Cl2 N2 O2 Pt' _chemical_formula_weight 508.27 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary other _cell_angle_alpha 102.7930(10) _cell_angle_beta 91.3040(10) _cell_angle_gamma 100.9140(10) _cell_formula_units_Z 1 _cell_length_a 4.18810(10) _cell_length_b 9.4591(2) _cell_length_c 10.1852(2) _cell_measurement_reflns_used 0 _cell_measurement_temperature 293 _cell_measurement_theta_max 0 _cell_measurement_theta_min 0 _cell_volume 385.478(15) _computing_cell_refinement 'USER DEFINED CELL REFINEMENT' _computing_data_collection 'USER DEFINED DATA COLLECTION' _computing_data_reduction 'USER DEFINED DATA REDUCTION' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.940 _diffrn_measurement_device Serial _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 17097 _diffrn_reflns_theta_full 35.496 _diffrn_reflns_theta_max 39.883 _diffrn_reflns_theta_min 2.055 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 9.451 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 2.189 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 240 _exptl_crystal_size_mid 70.000 _exptl_crystal_size_min 60.000 _refine_diff_density_max 0.61 _refine_diff_density_min -0.52 _refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs' _refine_ls_abs_structure_Flack 0.41(3) _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0937 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 107 _refine_ls_number_reflns 3134 _refine_ls_number_restraints 16 _refine_ls_R_factor_all 0.0437 _refine_ls_R_factor_gt 0.0276 _refine_ls_shift/su_max 0.0006210 _refine_ls_shift/su_mean 0.0000178 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0341 _refine_ls_wR_factor_gt 0.0226 _refine_ls_wR_factor_ref 0.0213 _reflns_limit_h_max 7 _reflns_limit_h_min -7 _reflns_limit_k_max 16 _reflns_limit_k_min -16 _reflns_limit_l_max 18 _reflns_limit_l_min 0 _reflns_number_gt 3466 _reflns_number_total 4472 _reflns_threshold_expression I>2.0\s(I) _cod_data_source_file Fo.cif _cod_data_source_block Pt _cod_depositor_comments ;Releasing structure 3000398 into public domain as personal communication to COD. ; _cod_database_code 3000398 _cod_database_fobs_code 3000398 _iucr_refine_instructions_details_constraints ; #LIST 12 BLOCK SCALE X'S, U'S EQUIV O(1, OCC) O(2, OCC) WEIGHT -1 O(2, OCC) RIDE O ( 1,X'S) H ( 12,X'S) RIDE O ( 2,X'S) H ( 21,X'S) RIDE N ( 1,X'S) H ( 11,X'S) RIDE C ( 3,X'S) H ( 31,X'S) RIDE C ( 4,X'S) H ( 41,X'S) RIDE C ( 5,X'S) H ( 51,X'S) RIDE C ( 6,X'S) H ( 61,X'S) RIDE C ( 7,X'S) H ( 71,X'S) END ; _iucr_refine_instructions_details_restraints ; #LIST 16 SAME C(1) O(1) AND C(1) O(2) SIMU C(1) O(1) AND C(1) O(2) DELU C(1) O(1) AND C(1) O(2) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Cl1 Cl 0.4874(2) 1.17763(7) 0.19493(6) 0.0550 1.0000 Uani . . . . . . O1 O 0.669(9) 0.6672(8) 0.0157(19) 0.0731 0.60(7) Uani D . P . . . O2 O 0.812(11) 0.687(3) -0.0020(8) 0.0598 0.40(7) Uani D . P . . . N1 N 0.7347(5) 0.9066(2) 0.1212(2) 0.0443 1.0000 Uani . . . . . . C1 C 0.8032(6) 0.7799(3) 0.1157(2) 0.0426 1.0000 Uani D . . . . . C2 C 0.9654(6) 0.7386(3) 0.2280(2) 0.0402 1.0000 Uani . . . . . . C3 C 0.9921(8) 0.5922(3) 0.2159(3) 0.0523 1.0000 Uani . . . . . . C4 C 1.1403(9) 0.5511(3) 0.3202(3) 0.0620 1.0000 Uani . . . . . . C5 C 1.2598(8) 0.6541(4) 0.4367(3) 0.0595 1.0000 Uani . . . . . . C6 C 1.2382(8) 0.8006(4) 0.4493(3) 0.0571 1.0000 Uani . . . . . . C7 C 1.0896(7) 0.8427(3) 0.3451(3) 0.0492 1.0000 Uani . . . . . . Pt1 Pt 0.5000 1.0000 0.0000 0.0356 1.0000 Uani S . . . . . H31 H 0.9061 0.5208 0.1379 0.0633 1.0000 Uiso R . . . . . H41 H 1.1503 0.4513 0.3121 0.0743 1.0000 Uiso R . . . . . H51 H 1.3542 0.6248 0.5068 0.0720 1.0000 Uiso R . . . . . H61 H 1.3271 0.8724 0.5275 0.0681 1.0000 Uiso R . . . . . H71 H 1.0811 0.9436 0.3531 0.0589 1.0000 Uiso R . . . . . H11 H 0.8254 0.9700 0.1925 0.0542 1.0000 Uiso R . . . . . H12 H 0.5643 0.6933 -0.0408 0.1209 0.5960 Uiso R . . . . . H21 H 0.7889 0.7247 -0.0661 0.0821 0.4040 Uiso 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 Cl1 0.0794(4) 0.0499(3) 0.0350(2) -0.0015(2) -0.0079(2) 0.0254(3) O1 0.116(11) 0.042(2) 0.052(4) 0.0037(19) -0.026(5) 0.006(3) O2 0.109(13) 0.041(5) 0.034(3) 0.003(2) -0.004(4) 0.032(6) N1 0.0539(11) 0.0412(9) 0.0361(8) 0.0027(7) -0.0073(8) 0.0141(8) C1 0.0507(12) 0.0380(10) 0.0377(10) 0.0076(8) 0.0002(8) 0.0071(9) C2 0.0463(11) 0.0382(10) 0.037(1) 0.0107(8) 0.0050(8) 0.0093(8) C3 0.0715(17) 0.0392(11) 0.0477(12) 0.0091(9) 0.0022(11) 0.0156(11) C4 0.083(2) 0.0492(14) 0.0635(17) 0.0207(13) 0.0042(15) 0.0285(14) C5 0.0694(18) 0.0634(17) 0.0550(15) 0.0248(13) -0.0007(13) 0.0237(14) C6 0.0687(17) 0.0559(15) 0.0467(13) 0.0118(11) -0.0099(12) 0.0138(13) C7 0.0637(15) 0.0410(11) 0.0433(11) 0.0081(9) -0.0053(10) 0.0142(10) Pt1 0.03862(6) 0.03513(6) 0.03130(5) 0.00360(4) -0.00222(4) 0.00815(4) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103 11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4' C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 . O1 . H12 . 112.1 no C1 . O2 . H21 . 112.1 no C1 . N1 . Pt1 . 136.41(17) yes C1 . N1 . H11 . 111.5 no Pt1 . N1 . H11 . 111.9 no O2 . C1 . O1 . 27.7(5) yes O2 . C1 . N1 . 120.9(6) yes O1 . C1 . N1 . 119.3(6) yes O2 . C1 . C2 . 112.5(6) yes O1 . C1 . C2 . 114.8(4) yes N1 . C1 . C2 . 124.5(2) yes C1 . C2 . C3 . 119.2(2) yes C1 . C2 . C7 . 121.4(2) yes C3 . C2 . C7 . 119.4(2) yes C2 . C3 . C4 . 120.1(3) yes C2 . C3 . H31 . 120.1 no C4 . C3 . H31 . 119.8 no C3 . C4 . C5 . 120.4(3) yes C3 . C4 . H41 . 119.3 no C5 . C4 . H41 . 120.3 no C4 . C5 . C6 . 120.1(3) yes C4 . C5 . H51 . 119.6 no C6 . C5 . H51 . 120.4 no C5 . C6 . C7 . 119.9(3) yes C5 . C6 . H61 . 120.4 no C7 . C6 . H61 . 119.6 no C6 . C7 . C2 . 120.1(2) yes C6 . C7 . H71 . 119.6 no C2 . C7 . H71 . 120.3 no N1 . Pt1 . N1 2_675 179.994 yes N1 . Pt1 . Cl1 2_675 95.95(6) yes N1 2_675 Pt1 . Cl1 2_675 84.05(6) yes N1 . Pt1 . Cl1 . 84.05(6) yes N1 2_675 Pt1 . Cl1 . 95.95(6) yes Cl1 2_675 Pt1 . Cl1 . 179.995 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cl1 . Pt1 . 2.3084(6) yes O1 . C1 . 1.325(6) yes O1 . H12 . 0.823 no O2 . C1 . 1.327(7) yes O2 . H21 . 0.823 no N1 . C1 . 1.274(3) yes N1 . Pt1 . 2.007(2) yes N1 . H11 . 0.859 no C1 . C2 . 1.478(3) yes C2 . C3 . 1.389(3) yes C2 . C7 . 1.386(3) yes C3 . C4 . 1.382(4) yes C3 . H31 . 0.935 no C4 . C5 . 1.373(5) yes C4 . H41 . 0.938 no C5 . C6 . 1.384(4) yes C5 . H51 . 0.927 no C6 . C7 . 1.387(4) yes C6 . H61 . 0.941 no C7 . H71 . 0.947 no