Substitution of indium for chromium in TlIn<sub>5-<i>x</i></sub> Cr <sub> <i>x</i> </sub> Se<sub>8</sub>: crystal structure of TlIn<sub>4.811(5)</sub>Cr<sub>0.189(5)</sub>Se<sub>8</sub>.
Lefèvre, Robin; Berthebaud, David; Gascoin, Franck; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 500–502; doi:10.1107/S2056989017003292

data_2311360
_publ_section_title
;
 Substitution of indium for chromium in TlIn<sub>5-<i>x</i></sub> Cr <sub>
 <i>x</i> </sub> Se<sub>8</sub>: crystal structure of
 TlIn<sub>4.811(5)</sub>Cr<sub>0.189(5)</sub>Se<sub>8</sub>.
;
_journal_coeditor_code           WM5368
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              500
_journal_page_last               502
_journal_paper_doi               10.1107/S2056989017003292
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Tl In4.811 Cr0.189 Se8'
_chemical_formula_structural     'Cr0.189 In4.811 Se8 Tl'
_chemical_formula_sum            'Cr0.189 In4.811 Se8 Tl'
_chemical_formula_weight         1398.3
_chemical_name_systematic
;
Thallium penta(indium/chromium) octaselenide
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           'Jana2006 Version : 30/05/2016'
_cell_angle_alpha                90
_cell_angle_beta                 101.645(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.8257(18)
_cell_length_b                   3.9754(4)
_cell_length_c                   9.5881(9)
_cell_measurement_reflns_used    2692
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.827
_cell_measurement_theta_min      2.696
_cell_volume                     740.13(12)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2014)
;
_computing_publication_material
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JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2014) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2014)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5647
_diffrn_reflns_theta_full        32.65
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    37.981
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4050
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2004)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.2743
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1187
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.099
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_number_constraints    4
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.0026
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0297
_refine_ls_wR_factor_ref         0.0308
_reflns_number_gt                1181
_reflns_number_total             1537
_reflns_threshold_expression     I>3\s(I)
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_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2311360