#------------------------------------------------------------------------------ #$Date: 2020-04-17 09:02:02 +0300 (Fri, 17 Apr 2020) $ #$Revision: 250881 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557812.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_1557812 loop_ _publ_author_name 'Bengtsson, Lars A.' 'Noren, Bertil' 'Stegemann, Harald' _publ_section_title ; Structure of the Triiodomercurate(II) Ion in the Solid and Liquid State ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 391 _journal_page_last 398 _journal_paper_doi 10.3891/acta.chem.scand.49-0391 _journal_volume 49 _journal_year 1995 _chemical_formula_sum 'C3 H9 Hg I3 S' _chemical_formula_weight 658.47 _chemical_name_common ; (Me3S)HgI3 ; _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90. _cell_angle_beta 97.96(1) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 8.496(1) _cell_length_b 15.500(2) _cell_length_c 9.324(1) _cell_volume 1216.0(3) _diffrn_ambient_temperature 296 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 20.30 _exptl_crystal_density_diffrn 3.596 _refine_ls_goodness_of_fit_ref 1.07 _refine_ls_number_parameters 73 _refine_ls_number_reflns 1619 _refine_ls_R_factor_gt 0.046 _refine_ls_wR_factor_gt 0.063 _cod_data_source_file Acta-Chem-Scand-1995-49-391-1.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557812 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+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 Hg Hg Uiso 0.25670(10) 0.02210(10) 0.56680(10) 1.000 0.0274(1) . . . . I1 I Uiso 0.36380(10) 0.09160(10) 0.33190(10) 1.000 0.0180(1) . . . . I2 I Uiso 0.31930(10) 0.08850(10) 0.83410(10) 1.000 0.0193(1) . . . . I3 I Uiso 0.10660(10) -0.13170(10) 0.50720(10) 1.000 0.0170(1) . . . . S S Uiso -0.1185(5) 0.1308(3) 0.0801(5) 1.000 0.0196(1) . . . . C1 C Uiso -0.145(3) 0.113(2) -0.114(3) 1.000 0.037(4) . . . . C2 C Uiso -0.298(2) 0.183(2) 0.098(2) 1.000 0.024(3) . . . . C3 C Uiso 0.020(2) 0.2170(10) 0.098(3) 1.000 0.027(3) . . . . 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' Hg Hg -2.3894 9.2266 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 ' 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 I1 Hg I2 123.60(6) . . . yes I1 Hg I3 112.53(5) . . . yes I2 Hg I3 123.55(5) . . . yes C1 S C2 100.1(11) . . . yes C1 S C3 101.4(13) . . . yes C2 S C3 102.6(11) . . . yes 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 Hg I1 2.7088(15) . . yes Hg I2 2.6808(15) . . yes Hg I3 2.724(2) . . yes S C1 1.81(3) . . yes S C2 1.76(2) . . yes S C3 1.773(17) . . yes