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_2107538
_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            'In31.14 S48'
_chemical_formula_weight         5115.31
_chemical_melting_point          1323
_chemical_name_common            'Indium Sulphide'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   7.6231(4)
_cell_length_b                   7.6231(4)
_cell_length_c                   32.358(3)
_cell_measurement_reflns_used    231
_cell_measurement_temperature    309
_cell_measurement_theta_max      13.59810
_cell_measurement_theta_min      0.05950
_cell_volume                     1880.4(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      309
_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_10002_counts
_pd_instr_location               'ESRF, Grenoble, France'
_pd_meas_2theta_range_inc        0.008347
_pd_meas_2theta_range_max        13.59810
_pd_meas_2theta_range_min        0.05950
_pd_meas_number_of_points        1624
_pd_prep_temperature             1373
_pd_proc_2theta_range_inc        0.008347
_pd_proc_2theta_range_max        13.5981
_pd_proc_2theta_range_min        0.0595
_pd_proc_info_excluded_regions   2
_pd_proc_ls_prof_R_factor        0.021638
_pd_proc_ls_prof_wR_expected     0.009688
_pd_proc_ls_prof_wR_factor       0.031313
_pd_proc_wavelength              0.142760
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.2326
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1352
_refine_ls_number_restraints     1
_refine_ls_R_I_factor            0.013751
_refine_ls_shift/su_max          0.002
_cod_data_source_file            yb5011sup1.cif
_cod_data_source_block           TetragonalIn2S3
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               2107538
_publcif_datablock.id            {c018d35f-e0f8-4348-973c-0263efb0949c}
_pd_proc_ls_prof_cr_factor       0.040989
_pd_proc_ls_prof_cwr_factor      0.049352
_pd_proc_ls_prof_cwr_expected    0.015269
_pd_proc_ls_prof_chi2            10.4474
_pd_proc_ls_prof_echi2           10.4474
_cod_database_fobs_code 2107538