Structure of the water-splitting photocatalyst oxysulfide α-LaOInS<sub>2</sub> and ab initio prediction of new polymorphs.
Kabbour, Houria; Sayede, Adlane; Saitzek, Sébastien; Lefèvre, Gauthier; Cario, Laurent; Trentesaux, Martine; Roussel, Pascal; Chemical communications (Cambridge, England) 56 (2020) 1645–1648; doi:10.1039/c9cc09797j

data_7126123
_publ_section_title
;
 Structure of the water-splitting photocatalyst oxysulfide
 \a-LaOInS<sub>2</sub> and ab initio prediction of new polymorphs.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1645
_journal_page_last               1648
_journal_paper_doi               10.1039/c9cc09797j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'In3 La3 O3 S6'
_chemical_formula_weight         1001.5
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9850(2)
_cell_length_b                   20.5460(13)
_cell_length_c                   14.8477(10)
_cell_measurement_temperature    293
_cell_volume                     1215.67(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54187
_exptl_absorpt_coefficient_mu    133.799
_exptl_crystal_density_diffrn    5.4723
_exptl_crystal_F_000             1752
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        109.711
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        4882
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        109.711
_pd_proc_2theta_range_min        10
_pd_proc_ls_background_function
'Manual background combined with 10 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0387
_pd_proc_ls_prof_wR_expected     0.0323
_pd_proc_ls_prof_wR_factor       0.0497
_refine_diff_density_max         1.71
_refine_diff_density_min         -1.42
_refine_ls_goodness_of_fit_all   1.54
_refine_ls_number_constraints    7
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.0161
_refine_ls_shift/su_mean         0.0037
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0258
_refine_ls_wR_factor_gt          0.0257
_cod_data_source_file            c9cc09797j1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1215.65(13)
_cod_original_sg_symbol_Hall     '-P -2xa;-2ybc;-2zabc'
_cod_original_formula_sum        'La3 In3 S6 O3'
_cod_database_code               7126123