#------------------------------------------------------------------------------ #$Date: 2020-04-09 12:06:56 +0300 (Thu, 09 Apr 2020) $ #$Revision: 250537 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557758.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_1557758 loop_ _publ_author_name 'Svensson, Per' 'Lovqvist, Karin' 'Kukushkin, Vadim Yu.' 'Oskarsson, Ake' _publ_section_title ; Thermal Cis to Trans Isomerization of [PtCl2(C2H5CN)2] and Crystal Structures of the cis- and trans-Isomers ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 72 _journal_page_last 75 _journal_paper_doi 10.3891/acta.chem.scand.49-0072 _journal_volume 49 _journal_year 1995 _chemical_formula_sum 'C6 H10 Cl2 N2 Pt' _chemical_formula_weight 376.15 _chemical_name_common ; Trans-[PtCl2(C2H5CN)2] ; _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90. _cell_angle_beta 98.05(1) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 5.1359(6) _cell_length_b 9.3930(7) _cell_length_c 10.9410(9) _cell_volume 522.61(9) _diffrn_ambient_temperature 298 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 14.028 _exptl_crystal_density_diffrn 2.390 _refine_ls_number_parameters 52 _refine_ls_number_reflns 910 _refine_ls_R_factor_gt 0.064 _refine_ls_wR_factor_gt 0.084 _cod_data_source_file Acta-Chem-Scand-1995-49-72-2.cif _cod_data_source_block 2 _cod_original_cell_volume 522.60(16) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557758 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt Uiso 0.00000 0.00000 0.00000 1.000 0.0286(4) . . . . Cl1 Cl Uiso 0.0610(10) 0.2386(6) -0.0252(5) 1.000 0.051(3) . . . . N1 N Uiso -0.231(3) 0.040(2) 0.124(2) 1.000 0.038(6) . . . . C1 C Uiso -0.366(4) 0.066(2) 0.195(2) 1.000 0.039(9) . . . . C2 C Uiso -0.534(4) 0.094(2) 0.283(2) 1.000 0.034(6) . . . . C3 C Uiso -0.649(5) -0.048(2) 0.339(2) 1.000 0.046(9) . . . . 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' Cl Cl 0.1484 0.1585 ' 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' Pt Pt -1.7033 8.3905 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Pt N1 90.1(6) . . . yes Cl1 Pt Cl1 180.00 . . 3_555 yes Cl1 Pt N1 89.9(6) . . 3_555 yes Cl1 Pt N1 89.9(6) 3_555 . . yes N1 Pt N1 180.00 . . 3_555 yes Cl1 Pt N1 90.1(6) 3_555 . 3_555 yes Pt N1 C1 178.6(16) . . . yes N1 C1 C2 178(2) . . . yes C1 C2 C3 113.5(16) . . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt Cl1 2.285(6) . . yes Pt N1 1.960(19) . . yes Pt Cl1 2.285(6) . 3_555 yes Pt N1 1.960(19) . 3_555 yes N1 C1 1.14(3) . . yes C1 C2 1.41(3) . . no C2 C3 1.61(3) . . no