#------------------------------------------------------------------------------ #$Date: 2020-04-17 09:02:22 +0300 (Fri, 17 Apr 2020) $ #$Revision: 250882 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557813.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_1557813 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 'C6 H15 Hg I3 S' _chemical_formula_weight 700.55 _chemical_name_common ; (Et3S)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 91.63(1) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 8.766(1) _cell_length_b 13.126(1) _cell_length_c 12.998(2) _cell_volume 1495.0(3) _diffrn_ambient_temperature 296 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 16.52 _exptl_crystal_density_diffrn 3.112 _refine_ls_goodness_of_fit_ref 1.01 _refine_ls_number_parameters 100 _refine_ls_number_reflns 1995 _refine_ls_R_factor_gt 0.044 _refine_ls_wR_factor_gt 0.063 _cod_data_source_file Acta-Chem-Scand-1995-49-391-2.cif _cod_data_source_block 2 _cod_original_cell_volume 1495.0(2) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557813 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 0.14560(10) 0.11570(10) 0.00160(10) 1.000 0.0184(1) . . . . I1 I Uiso 0.40550(10) 0.12160(10) -0.10430(10) 1.000 0.0184(1) . . . . I2 I Uiso 0.09340(10) 0.28380(10) 0.11860(10) 1.000 0.0201(1) . . . . I3 I Uiso -0.11730(10) 0.06660(10) -0.12780(10) 1.000 0.0205(1) . . . . S S Uiso 0.1021(5) 0.3340(3) -0.1951(3) 1.000 0.0157(4) . . . . C1 C Uiso 0.213(6) 0.438(4) -0.167(5) 1.000 0.109(10) . . . . C2 C Uiso 0.359(3) 0.429(2) -0.112(2) 1.000 0.029(3) . . . . C3 C Uiso -0.070(4) 0.395(4) -0.210(4) 1.000 0.117(11) . . . . C4 C Uiso -0.189(3) 0.392(2) -0.133(2) 1.000 0.028(3) . . . . C5 C Uiso 0.130(8) 0.319(2) -0.325(2) 1.000 0.087(11) . . . . C6 C Uiso 0.121(3) 0.222(2) -0.370(2) 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 114.79(5) . . . yes I1 Hg I3 112.40(6) . . . yes I1 Hg I3 113.42(5) . . 3_555 yes I2 Hg I3 111.21(5) . . . yes I2 Hg I3 109.40(6) . . 3_555 yes I3 Hg I3 93.74(5) . . 3_555 yes Hg I3 Hg 86.26(5) . . 3_555 yes C1 S C3 98(2) . . . yes C1 S C5 102(3) . . . yes C3 S C5 95(3) . . . yes S C1 C2 122(3) . . . yes S C3 C4 124(3) . . . yes S C5 C6 120(2) . . . 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 2.6962(15) . . yes Hg I2 2.7259(19) . . yes Hg I3 2.8870(16) . . yes Hg I3 2.9157(19) . 3_555 yes S C1 1.71(5) . . yes S C3 1.71(4) . . yes S C5 1.72(3) . . yes C1 C2 1.45(6) . . no C3 C4 1.47(5) . . no C5 C6 1.40(4) . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag I1 Hg I3 Hg 117.24(6) . . . 3_555 no I2 Hg I3 Hg -112.48(6) . . . 3_555 no I3 Hg I3 Hg 0.03(11) 3_555 . . 3_555 no I1 Hg I3 Hg -116.39(6) . . 3_555 3_555 no I2 Hg I3 Hg 114.05(5) . . 3_555 3_555 no I3 Hg I3 Hg 0.03(11) . . 3_555 3_555 no C3 S C1 C2 158(5) . . . . no C5 S C1 C2 -105(5) . . . . no C1 S C3 C4 -105(4) . . . . no C5 S C3 C4 153(4) . . . . no C1 S C5 C6 151(5) . . . . no C3 S C5 C6 -110(5) . . . . no