#------------------------------------------------------------------------------
#$Date: 2023-02-27 12:00:59 +0100 (Mon 27 de Feb de 2023) $
#$Revision: 281156 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/40/4004086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4004086
loop_
_publ_author_name
'Delacotte, C.'
'Pomelova, T.A.'
'Stephant, T.'
'Guizouarn, T.'
'Cordier, S.'
'Naumov, N.G.'
'Lemoine, P.'
_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         'Gd10 S19'
_chemical_formula_structural     Gd10S19
_chemical_formula_sum            'Gd10 S19'
_chemical_formula_weight         2181.754
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.7147(2)
_cell_length_b                   8.7147(2)
_cell_length_c                   15.8569(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1204.27(5)
_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        79.7894
_pd_proc_2theta_range_min        4.8487
_pd_proc_ls_prof_R_factor        5.0951
_pd_proc_ls_prof_wR_expected     5.7150
_pd_proc_ls_prof_wR_factor       6.4893
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     4
_refine_ls_number_reflns         424
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            10.0431
_cod_data_source_file            Gd10S19.cif
_cod_data_source_block           Gd10S19
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' 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        1204.28(5)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4004086
_pd_proc_ls_prof_cr_factor       44.3599
_pd_proc_ls_prof_cwr_factor      25.5651
_pd_proc_ls_prof_cwr_expected    22.5148
_pd_proc_ls_prof_chi2            1.2893
_pd_proc_ls_prof_echi2           1.3080
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x+1/2,z+1/2
-x+1/2,-y+1/2,z
y+1/2,-x,z+1/2
-x,-y,-z
y,-x+1/2,-z+1/2
x+1/2,y+1/2,-z
-y+1/2,x,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Gd1 0.25000 0.75000 0.61902 0.00380 1.00000 Uiso Gd
Gd2 0.44895 0.14889 0.11685 0.00380 0.96851 Uiso Gd
Gd3 0.44911 0.15426 0.60701 0.00380 0.90174 Uiso Gd
S1 0.25000 0.75000 0.43876 0.00380 1.00982 Uiso S
S2 0.44954 0.15046 0.42162 0.00380 1.00982 Uiso S
S3 0.45617 0.14282 0.93936 0.00380 1.00982 Uiso S
S4 0.75000 0.75000 0.75000 0.00380 1.00982 Uiso S
S5 0.02591 0.86070 0.24578 0.00380 1.00982 Uiso S
S6 0.08946 0.91267 0.74117 0.00380 1.00982 Uiso S
