#------------------------------------------------------------------------------ #$Date: 2020-01-29 10:43:23 +0200 (Wed, 29 Jan 2020) $ #$Revision: 247342 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/71/1557179.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_1557179 loop_ _publ_author_name 'Berg, Rolf Willestofte' _publ_section_title ; The CsBr-AlBr3 Phase Diagram and the Crystal Structure of CsAlBr4 ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 455 _journal_page_last 461 _journal_paper_doi 10.3891/acta.chem.scand.51-0455 _journal_volume 51 _journal_year 1997 _chemical_formula_sum 'Al Br4 Cs' _chemical_formula_weight 479.52 _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 12.2137(20) _cell_length_b 7.5304(14) _cell_length_c 9.9293(16) _cell_volume 913.2(3) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 52.308 _exptl_crystal_density_diffrn 3.49 _exptl_crystal_F_000 832 _pd_proc_ls_prof_R_factor 0.0952 _pd_proc_ls_prof_wR_expected 0.059 _pd_proc_ls_prof_wR_factor 0.1236 _refine_ls_number_parameters 35 _refine_ls_number_reflns 1250 _refine_ls_R_Fsqd_factor 0.0458 _refine_ls_R_I_factor 0.0419 _cod_data_source_file Acta-Chem-Scand-1997-51-455.cif _cod_data_source_block 1 _cod_database_code 1557179 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,1/2-z 4 -x,1/2+y,-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 1/2-x,1/2+y,1/2+z 8 x,1/2-y,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 Cs Cs Uiso 0.1758(4) 0.25000 0.1763(6) 1.000 0.044(2) . . . . Br1 Br Uiso -0.0890(12) 0.25000 0.5800(9) 1.000 0.0293 . . . . Br2 Br Uiso 0.2191(9) 0.25000 0.5493(8) 1.000 0.055(4) . . . . Br3 Br Uiso 0.0808(4) 0.0097(7) 0.8315(5) 1.000 0.0260(15) . . . . Al Al Uiso 0.066(2) 0.25000 0.693(2) 1.000 0.028(9) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.2130 0.2455 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cs Cs -0.7457 7.9052 ' 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 Br1 Al Br2 112.0(9) . . . yes Br1 Al Br3 112.1(7) . . . yes Br1 Al Br3 112.1(7) . . 8_555 yes Br2 Al Br3 107.6(7) . . . yes Br2 Al Br3 107.6(7) . . 8_555 yes Br3 Al Br3 105.1(8) . . 8_555 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 Br1 Al 2.20(3) . . yes Br2 Al 2.35(2) . . yes Br3 Al 2.280(13) . . yes