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_2107540
_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            'In1.95 S3'
_chemical_formula_weight         319.85
_chemical_melting_point          1323
_chemical_name_common            'Indium Sulphide'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            1
_cell_length_a                   3.86564(14)
_cell_length_b                   3.86564(14)
_cell_length_c                   9.1569(5)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    1099
_cell_measurement_theta_max      13.59750
_cell_measurement_theta_min      0.05840
_cell_volume                     118.501(9)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      1099
_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_10160_counts
_pd_instr_location               'ESRF, Grenoble, France'
_pd_meas_2theta_range_inc        0.008347
_pd_meas_2theta_range_max        13.59750
_pd_meas_2theta_range_min        0.05840
_pd_meas_number_of_points        1624
_pd_proc_2theta_range_inc        0.008347
_pd_proc_2theta_range_max        13.5975
_pd_proc_2theta_range_min        0.0584
_pd_proc_info_excluded_regions   2
_pd_proc_ls_prof_R_factor        0.019462
_pd_proc_ls_prof_wR_expected     0.010013
_pd_proc_ls_prof_wR_factor       0.030027
_pd_proc_wavelength              0.142760
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.302
_refine_ls_number_parameters     60
_refine_ls_number_reflns         274
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.027529
_refine_ls_shift/su_max          0.002
_cod_data_source_file            yb5011sup1.cif
_cod_data_source_block           TrigonalIn2S3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               2107540
_publcif_datablock.id            {807d0a0b-5d7c-4d00-8a12-d775cfa4925d}
_pd_proc_ls_prof_cr_factor       0.075519
_pd_proc_ls_prof_cwr_factor      0.071656
_pd_proc_ls_prof_cwr_expected    0.023894
_pd_proc_ls_prof_chi2            8.9932
_pd_proc_ls_prof_echi2           10.8652
_cod_database_fobs_code 2107540