'NaGdS2: a promising sulfide for cryogenic magnetic cooling'
Delacotte, C.; Pomelova, T.A.; Stephant, T.; Guizouarn, T.; Cordier, S.; Naumov, N.G.; Lemoine, P.; Chemistry of Materials 34 (2022) 1829–1837; doi:10.1021/acs.chemmater.1c04105

data_4004089
_publ_section_title
;
 'NaGdS2: a promising sulfide for cryogenic magnetic cooling'
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1829
_journal_page_last               1837
_journal_paper_doi               10.1021/acs.chemmater.1c04105
_journal_volume                  34
_journal_year                    2022
_chemical_formula_moiety         'Gd Na S2'
_chemical_formula_structural     NaGdS2
_chemical_formula_sum            'Gd Na S2'
_chemical_formula_weight         244.372
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   4.01349(5)
_cell_length_b                   4.01349(5)
_cell_length_c                   19.9189(4)
_cell_measurement_temperature    293(2)
_cell_volume                     277.869(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(3)
_diffrn_detector                 'see experimental section'
_diffrn_detector_area_resol_mean 'see experimental section'
_diffrn_detector_type            'see experimental section'
_diffrn_measurement_device_type  'see experimental section'
_diffrn_measurement_method       'see experimental section'
_diffrn_radiation_monochromator  'see experimental section'
_diffrn_radiation_type           X-ray
_diffrn_source                   'Laboratory diffractometer'
_diffrn_source_target            Cu
_pd_meas_2theta_range_inc        0.019654
_pd_meas_2theta_range_max        79.94070
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        3814
_pd_proc_2theta_range_inc        0.019654
_pd_proc_2theta_range_max        80.0120
_pd_proc_2theta_range_min        5.0713
_pd_proc_ls_prof_R_factor        4.1570
_pd_proc_ls_prof_wR_expected     3.3165
_pd_proc_ls_prof_wR_factor       5.3858
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     12
_refine_ls_number_reflns         37
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.2699
_cod_data_source_file            NaGdS2.cif
_cod_data_source_block           NaGdS2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        277.869(8)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4004089
_pd_proc_ls_prof_cr_factor       27.4298
_pd_proc_ls_prof_cwr_factor      17.8634
_pd_proc_ls_prof_cwr_expected    11.0000
_pd_proc_ls_prof_chi2            2.6372
_pd_proc_ls_prof_echi2           2.9788