'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_4004082
_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         'Cs Gd S2'
_chemical_formula_structural     CsGdS2
_chemical_formula_sum            'Cs Gd S2'
_chemical_formula_weight         354.287
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            2
_cell_length_a                   4.11494(16)
_cell_length_b                   4.11494(16)
_cell_length_c                   16.0144(7)
_cell_measurement_temperature    293(2)
_cell_volume                     234.838(16)
_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        79.8299
_pd_proc_2theta_range_min        4.8892
_pd_proc_ls_prof_R_factor        7.5317
_pd_proc_ls_prof_wR_expected     5.6148
_pd_proc_ls_prof_wR_factor       9.8141
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     15
_refine_ls_number_reflns         49
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            24.0632
_cod_data_source_file            CsGdS2_b.cif
_cod_data_source_block           CsGdS2_B
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' 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        234.837(17)
_cod_database_code               4004082
_pd_proc_ls_prof_cr_factor       36.2300
_pd_proc_ls_prof_cwr_factor      26.8751
_pd_proc_ls_prof_cwr_expected    15.3756
_pd_proc_ls_prof_chi2            3.0552
_pd_proc_ls_prof_echi2           3.3785