Ba3GeS5 and Ba3InS4Cl: Interesting size effects originated from the tetrahedral anions
Pan, Ming-Yan; Xia, Sheng-Qing; Liu, Xiao-Cun; Tao, Xu-Tang; Journal of Solid State Chemistry 219 (2014) 74–79; doi:10.1016/j.jssc.2014.07.009

data_1562238
_publ_section_title
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 Ba3GeS5 and Ba3InS4Cl: Interesting size effects originated from the
 tetrahedral anions
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              74
_journal_page_last               79
_journal_paper_doi               10.1016/j.jssc.2014.07.009
_journal_volume                  219
_journal_year                    2014
_chemical_formula_sum            'Ba3 Cl In S4'
_chemical_formula_weight         690.53
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3613(6)
_cell_length_b                   8.3613(6)
_cell_length_c                   14.3806(18)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      3.45
_cell_volume                     1005.37(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5616
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    14.875
_exptl_absorpt_correction_T_max  0.7552
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   shelxtl
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                292
_reflns_number_total             338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-219-74.cif
_cod_data_source_block           x2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      I4/mcm
_cod_database_code               1562238