Syntheses, crystal structures, and optical properties of CsBa5Ti2Se9Cl and CsBa2Cl5
Mesbah, Adel; Prakash, Jai; Malliakas, Christos D.; Lebègue, Sébastien; Badawi, Michael; Ibers, James A.; Journal of Solid State Chemistry 253 (2017) 258–262; doi:10.1016/j.jssc.2017.05.029

data_1560410
_publ_section_title
;
 Syntheses, crystal structures, and optical properties of CsBa5Ti2Se9Cl
 and CsBa2Cl5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              258
_journal_page_last               262
_journal_paper_doi               10.1016/j.jssc.2017.05.029
_journal_volume                  253
_journal_year                    2017
_chemical_formula_sum            'Ba2 Cl5 Cs'
_chemical_formula_weight         584.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90.192(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5203(3)
_cell_length_b                   8.2098(2)
_cell_length_c                   13.1640(4)
_cell_measurement_reflns_used    3401
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.899
_cell_measurement_theta_min      4.284
_cell_volume                     1028.89(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'bruker apex II'
_diffrn_measurement_method       ' omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14921
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.041
_diffrn_reflns_theta_min         2.924
_exptl_absorpt_coefficient_mu    12.312
_exptl_absorpt_correction_T_max  0.76445
_exptl_absorpt_correction_T_min  0.64753
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Sheldrick), 2008'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    3.776
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.00015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0149P)^2^] where P=(1.0000Fo^2^+0.0000Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2431
_reflns_number_total             2984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-253-258.cif
_cod_data_source_block           Ba2CsCl5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560410
_shelx_estimated_absorpt_t_min   0.511
_shelx_estimated_absorpt_t_max   0.680
_shelx_res_checksum              87853
_shelx_hkl_checksum              15782