#------------------------------------------------------------------------------
#$Date: 2023-02-27 12:00:11 +0100 (Mon 27 de Feb de 2023) $
#$Revision: 281155 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/40/4004085.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_4004085
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         'Gd2 S3'
_chemical_formula_structural     Gd2S3
_chemical_formula_sum            'Gd2 S3'
_chemical_formula_weight         410.968
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.3424(3)
_cell_length_b                   3.93196(14)
_cell_length_c                   15.2841(6)
_cell_measurement_temperature    293(2)
_cell_volume                     441.25(3)
_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        100.00744
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        4835
_pd_proc_2theta_range_inc        0.019654
_pd_proc_2theta_range_max        99.8910
_pd_proc_2theta_range_min        4.8836
_pd_proc_ls_prof_R_factor        6.2502
_pd_proc_ls_prof_wR_expected     6.1650
_pd_proc_ls_prof_wR_factor       7.8985
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     5
_refine_ls_number_reflns         291
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            26.8009
_cod_data_source_file            Gd2S3.cif
_cod_data_source_block           Gd2S3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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_database_code               4004085
_pd_proc_ls_prof_cr_factor       47.5450
_pd_proc_ls_prof_cwr_factor      35.6557
_pd_proc_ls_prof_cwr_expected    27.8306
_pd_proc_ls_prof_chi2            1.6414
_pd_proc_ls_prof_echi2           1.6795
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x+1/2,y,-z+1/2
-x+1/2,y+1/2,z+1/2
x,-y+1/2,z
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 0.14033 0.25000 0.79564 0.00380 1.00000 Uiso Gd
Gd2 0.26514 0.25000 0.04291 0.00380 1.00000 Uiso Gd
S1 0.01469 0.25000 0.60691 0.00380 1.00000 Uiso S
S2 0.15364 0.25000 0.21803 0.00380 1.00000 Uiso S
S3 0.36490 0.25000 0.43494 0.00380 1.00000 Uiso S
