An electronic structure governed by the displacement of the indium site in In-S<sub>6</sub> octahedra: LnOInS<sub>2</sub> (Ln = La, Ce, and Pr).
Ito, Hiroaki; Miura, Akira; Goto, Yosuke; Mizuguchi, Yoshikazu; Moriyoshi, Chikako; Kuroiwa, Yoshihiro; Azuma, Masaki; Liu, Jinjia; Wen, Xiao-Dong; Nishioka, Shunta; Maeda, Kazuhiko; Masubuchi, Yuji; Rosero-Navarro, Nataly Carolina; Tadanaga, Kiyoharu; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12272–12278; doi:10.1039/c9dt01562k

data_7700636
_publ_section_title
;
 An electronic structure governed by the displacement of the indium site
 in In-S<sub>6</sub> octahedra: LnOInS<sub>2</sub> (Ln = La, Ce, and Pr).
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12272
_journal_page_last               12278
_journal_paper_doi               10.1039/c9dt01562k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'In O Pr S2'
_chemical_formula_weight         335.8
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_update_record
;
2019-01-16 deposited with the CCDC.    2019-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.996654(15)
_cell_length_b                   4.001852(16)
_cell_length_c                   12.72153(4)
_cell_measurement_temperature    300
_cell_volume                     203.4684(13)
_diffrn_ambient_temperature      300
_diffrn_detector_type
'multiple MYTHEN system (Rev. Sci. Instrum. 88, 85111 (2017))'
_diffrn_measurement_device_type  SPring-8_BL02B2
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49527
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    6.773
_exptl_crystal_density_diffrn    5.4818
_exptl_crystal_F_000             296
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.006
_pd_meas_2theta_range_max        78.216
_pd_meas_2theta_range_min        2.100
_pd_meas_number_of_points        12687
_pd_proc_2theta_range_inc        0.006
_pd_proc_2theta_range_max        78.216
_pd_proc_2theta_range_min        2.1
_pd_proc_ls_background_function  'Manual background'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0609
_pd_proc_ls_prof_wR_expected     0.0131
_pd_proc_ls_prof_wR_factor       0.0924
_refine_ls_goodness_of_fit_all   7.06
_refine_ls_number_constraints    0
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.0263
_refine_ls_shift/su_mean         0.0047
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0615
_refine_ls_wR_factor_gt          0.0613
_cod_data_source_file            c9dt01562k2.cif
_cod_data_source_block           I_CCDC7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700629--7700637.cif.
;
_cod_original_cell_volume        203.4683(13)
_cod_original_formula_sum        'In1 O1 Pr1 S2'
_cod_database_code               7700636