Structure reinvestigation of α-, β- and γ-In~2~S~3~
Pistor, Paul; Merino Álvarez, Jose M.; León, Máximo; di Michiel, Marco; Schorr, Susan; Klenk, Reiner; Lehmann, Sebastian; Acta Crystallographica Section B 72 (2016) 410–415; doi:10.1107/S2052520616007058

data_2107539
_publ_section_title
;
 Structure reinvestigation of \a-, \b- and \g-In~2~S~3~
;
_journal_coeditor_code           YB5011
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              410
_journal_page_last               415
_journal_paper_doi               10.1107/S2052520616007058
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'In2 S3'
_chemical_formula_sum            'In20.77 S32'
_chemical_formula_weight         3408.76
_chemical_melting_point          1323
_chemical_name_common            'Indium Sulphide'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   10.8315(2)
_cell_length_b                   10.8315(2)
_cell_length_c                   10.8315(2)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    749
_cell_measurement_theta_max      13.60620
_cell_measurement_theta_min      0.05950
_cell_volume                     1270.77(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      749
_diffrn_detector                 Pixium4700
_diffrn_measurement_device_type  'Beamline ID 15B at ESRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.14276
_diffrn_source                   'synchrotron radiation'
_exptl_crystal_colour            colourless
_pd_block_diffractogram_id       ppins_113_10090_counts
_pd_instr_location               'ESRF, Grenoble, France'
_pd_meas_2theta_range_inc        0.008347
_pd_meas_2theta_range_max        13.60620
_pd_meas_2theta_range_min        0.05950
_pd_meas_number_of_points        1625
_pd_proc_2theta_range_inc        0.008347
_pd_proc_2theta_range_max        13.6062
_pd_proc_2theta_range_min        0.0595
_pd_proc_info_excluded_regions   2
_pd_proc_ls_prof_R_factor        0.018502
_pd_proc_ls_prof_wR_expected     0.010209
_pd_proc_ls_prof_wR_factor       0.027706
_pd_proc_wavelength              0.142760
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.8036
_refine_ls_number_parameters     68
_refine_ls_number_reflns         186
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.016898
_refine_ls_shift/su_max          0.002
_cod_data_source_file            yb5011sup1.cif
_cod_data_source_block           CubicIn2S3
_cod_original_cell_volume        1270.76(4)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2107539
_publcif_datablock.id            {b60f3aad-3610-430a-9c7a-0cc365762f9d}
_pd_proc_ls_prof_cr_factor       0.055351
_pd_proc_ls_prof_cwr_factor      0.055342
_pd_proc_ls_prof_cwr_expected    0.020391
_pd_proc_ls_prof_chi2            7.3656
_pd_proc_ls_prof_echi2           7.8604
_cod_database_fobs_code 2107539