#------------------------------------------------------------------------------ #$Date: 2020-03-04 12:17:45 +0200 (Wed, 04 Mar 2020) $ #$Revision: 248762 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557463.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_1557463 loop_ _publ_author_name 'Hauge, Sverre' 'Maroy, Kjartan' _publ_section_title ; Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of Hexabromoselenate(IV), [C6H5(CH3)3N]2[SeBr6], and catena-poly[(Di-mu-bromobis{tetrabromotellurate(IV)})-mu-bromine], [C6H5(CH3)3N]2n[Se2Br10.Br2]n ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 399 _journal_page_last 404 _journal_paper_doi 10.3891/acta.chem.scand.50-0399 _journal_volume 50 _journal_year 1996 _chemical_formula_sum 'C18 H28 Br6 N2 Se' _chemical_formula_weight 830.9 _chemical_name_common ; [C6H5(CH3)3N]2[SeBr6] ; _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 104.26(2) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 8.681(2) _cell_length_b 10.533(3) _cell_length_c 14.060(2) _cell_volume 1246.0(5) _diffrn_ambient_temperature 93 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 11.03 _exptl_crystal_density_diffrn 2.215 _exptl_crystal_F_000 788 _refine_ls_goodness_of_fit_ref 1.09 _refine_ls_number_parameters 125 _refine_ls_number_reflns 2834 _refine_ls_R_factor_gt 0.030 _refine_ls_wR_factor_gt 0.028 _cod_data_source_file Acta-Chem-Scand-1996-50-399-1.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557463 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 Br1 Br Uiso -0.03033(4) 0.11670(3) -0.16443(2) 1.000 0.0110(1) . . . . Br2 Br Uiso 0.00792(4) 0.21338(3) 0.08982(2) 1.000 0.0114(1) . . . . Br3 Br Uiso 0.30365(4) 0.00158(4) 0.02666(2) 1.000 0.0113(1) . . . . N N Uiso 0.3195(3) 0.5336(3) 0.1971(2) 1.000 0.0105(6) . . . . C1 C Uiso 0.1553(4) 0.5349(4) 0.1305(3) 1.000 0.0142(8) . . . . C2 C Uiso 0.3537(4) 0.4001(3) 0.2347(3) 1.000 0.0149(9) . . . . C3 C Uiso 0.3197(4) 0.6194(4) 0.2835(3) 1.000 0.0157(9) . . . . C4 C Uiso 0.4438(4) 0.5794(4) 0.1479(2) 1.000 0.0098(8) . . . . C5 C Uiso 0.6022(4) 0.5656(4) 0.1964(2) 1.000 0.0131(8) . . . . C6 C Uiso 0.7199(4) 0.6120(4) 0.1544(3) 1.000 0.0161(9) . . . . C7 C Uiso 0.6777(4) 0.6721(4) 0.0637(3) 1.000 0.0138(8) . . . . C8 C Uiso 0.5197(4) 0.6862(4) 0.0168(3) 1.000 0.0174(9) . . . . C9 C Uiso 0.4011(4) 0.6399(3) 0.0574(3) 1.000 0.0142(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' Br Br -0.2901 2.4595 ' 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' 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 C1 N C2 107.6(3) . . . yes C1 N C3 108.0(3) . . . yes C1 N C4 113.0(3) . . . yes C2 N C3 108.3(3) . . . yes C2 N C4 111.2(3) . . . yes C3 N C4 108.7(3) . . . yes N C4 C5 118.7(3) . . . yes N C4 C9 120.7(3) . . . yes C5 C4 C9 120.5(3) . . . no C4 C5 C6 120.0(3) . . . no C5 C6 C7 119.7(3) . . . no C6 C7 C8 119.7(4) . . . no C7 C8 C9 121.3(4) . . . no C4 C9 C8 118.8(3) . . . 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 N C1 1.500(5) . . yes N C2 1.506(5) . . yes N C3 1.514(5) . . yes N C4 1.498(4) . . yes C4 C5 1.384(5) . . no C4 C9 1.389(5) . . no C5 C6 1.389(5) . . no C6 C7 1.390(6) . . no C7 C8 1.376(5) . . no C8 C9 1.383(5) . . 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 C1 N C4 C5 -170.7(3) . . . . no C1 N C4 C9 12.3(5) . . . . no C2 N C4 C5 -49.6(4) . . . . no C2 N C4 C9 133.4(4) . . . . no C3 N C4 C5 69.5(4) . . . . no C3 N C4 C9 -107.5(4) . . . . no N C4 C5 C6 -177.3(4) . . . . no C9 C4 C5 C6 -0.3(6) . . . . no N C4 C9 C8 176.9(3) . . . . no C5 C4 C9 C8 -0.1(6) . . . . no C4 C5 C6 C7 0.0(6) . . . . no C5 C6 C7 C8 0.6(6) . . . . no C6 C7 C8 C9 -1.0(6) . . . . no C7 C8 C9 C4 0.7(6) . . . . no