Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se2)2
Prakash, Jai; Mesbah, Adel; Beard, Jessica; Lebègue, Sébastien; Malliakas, Christos D.; Ibers, James A.; Journal of Solid State Chemistry 231 (2015) 163–168; doi:10.1016/j.jssc.2015.08.012

data_1561722
_publ_section_title
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 Synthesis, crystal structure, optical, and electronic study of the new
 ternary thorium selenide Ba3ThSe3(Se2)2
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              163
_journal_page_last               168
_journal_paper_doi               10.1016/j.jssc.2015.08.012
_journal_volume                  231
_journal_year                    2015
_chemical_formula_sum            'Ba3 Se7 Th'
_chemical_formula_weight         1196.78
_chemical_name_common            Ba3ThSe7
_space_group_crystal_system      orthorhombic
_space_group_IT_number           44
_space_group_name_Hall           'I 2 -2'
_space_group_name_H-M_alt        'I m m 2'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.42134(17)
_cell_length_b                   5.79110(10)
_cell_length_c                   9.50388(14)
_cell_measurement_reflns_used    8637
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      3.28
_cell_volume                     683.645(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2012/1 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7909
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.053
_diffrn_reflns_theta_min         3.280
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    37.950
_exptl_absorpt_correction_T_max  0.55200
_exptl_absorpt_correction_T_min  0.30559
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Sheldrick, 2012/1)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    5.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Flack x determined using 489 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(3)
_refine_ls_extinction_coef       0.00051(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.688
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1099
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.687
_refine_ls_R_factor_all          0.0083
_refine_ls_R_factor_gt           0.0080
_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^)] where P=(1.0000Fo^2^+0.0000Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0171
_refine_ls_wR_factor_ref         0.0172
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    0.907
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                1084
_reflns_number_total             1099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2015-231-163.cif
_cod_data_source_block           Ba3ThSe7
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_database_code               1561722
_shelx_res_checksum              52036
_shelx_hkl_checksum              97656