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_1560411
_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            'Ba5 Cl Cs Se9 Ti2'
_chemical_formula_weight         1661.50
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7897(2)
_cell_length_b                   8.7897(2)
_cell_length_c                   14.3415(4)
_cell_measurement_reflns_used    7901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      3.2775
_cell_volume                     1108.01(5)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.996
_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  0.0179
_diffrn_reflns_av_unetI/netI     0.0059
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10708
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.046
_diffrn_reflns_theta_min         4.339
_exptl_absorpt_coefficient_mu    25.924
_exptl_absorpt_correction_T_max  0.5239
_exptl_absorpt_correction_T_min  0.1684
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Sheldrick), 2008'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.980
_exptl_crystal_description       needle
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.841
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.365
_refine_ls_extinction_coef       0.00148(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.752
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.752
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^] where P=(1.0000Fo^2^+0.0000Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                454
_reflns_number_total             458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-253-258.cif
_cod_data_source_block           sad
_cod_original_cell_volume        1108.01(6)
_cod_database_code               1560411
_shelx_estimated_absorpt_t_min   0.093
_shelx_estimated_absorpt_t_max   0.464
_shelxl_version_number           2014/6
_shelx_res_checksum              30326
_shelx_hkl_checksum              5022