#------------------------------------------------------------------------------ #$Date: 2020-04-09 12:06:39 +0300 (Thu, 09 Apr 2020) $ #$Revision: 250536 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557757.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_1557757 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 ; Cis-[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 92.25(1) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 7.5195(5) _cell_length_b 9.5506(6) _cell_length_c 14.8293(11) _cell_volume 1064.16(13) _diffrn_ambient_temperature 298 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 13.778 _exptl_crystal_density_diffrn 2.348 _refine_ls_number_parameters 95 _refine_ls_number_reflns 1786 _refine_ls_R_factor_gt 0.057 _refine_ls_wR_factor_gt 0.064 _cod_data_source_file Acta-Chem-Scand-1995-49-72-1.cif _cod_data_source_block 1 _cod_original_cell_volume 1064.18(22) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557757 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 0.21160(10) 0.38153(7) 0.50340 1.000 0.0279(4) . . . . Cl1 Cl Uiso 0.3117(9) 0.3304(6) 0.6455(4) 1.000 0.061(4) . . . . Cl2 Cl Uiso 0.1158(7) 0.1586(5) 0.4837(3) 1.000 0.043(3) . . . . N1 N Uiso 0.281(2) 0.575(2) 0.5220(10) 1.000 0.036(4) . . . . N2 N Uiso 0.123(2) 0.427(2) 0.3790(10) 1.000 0.039(9) . . . . C1 C Uiso 0.331(3) 0.693(2) 0.5320(10) 1.000 0.038(13) . . . . C2 C Uiso 0.383(3) 0.834(2) 0.550(2) 1.000 0.051(13) . . . . C3 C Uiso 0.450(4) 0.865(3) 0.640(2) 1.000 0.09(3) . . . . C4 C Uiso 0.066(3) 0.445(2) 0.3040(10) 1.000 0.038(13) . . . . C5 C Uiso -0.007(3) 0.458(2) 0.2130(10) 1.000 0.051(13) . . . . C6 C Uiso -0.161(3) 0.359(3) 0.202(2) 1.000 0.076(13) . . . . 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 Cl2 90.56(19) . . . yes Cl1 Pt N1 89.7(5) . . . yes Cl1 Pt N2 179.7(8) . . . yes Cl2 Pt N1 177.0(5) . . . yes Cl2 Pt N2 89.6(6) . . . yes N1 Pt N2 90.1(7) . . . yes Pt N1 C1 177.1(16) . . . yes Pt N2 C4 175.5(17) . . . yes N1 C1 C2 176(2) . . . yes C1 C2 C3 117(2) . . . no N2 C4 C5 177(2) . . . yes C4 C5 C6 108.2(18) . . . 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 2.263(6) . . yes Pt Cl2 2.263(5) . . yes Pt N1 1.937(19) . . yes Pt N2 1.985(15) . . yes N1 C1 1.20(3) . . yes N2 C4 1.19(2) . . yes C1 C2 1.43(3) . . no C2 C3 1.44(4) . . no C4 C5 1.44(2) . . no C5 C6 1.50(3) . . no