Redetermination of NaGdS~2~, NaLuS~2~ and NaYS~2~
Fábry, Jan; Havlák, Lubomír; Kučeráková, Monika; Dušek, Michal; Acta Crystallographica Section C 70 (2014) 533–535; doi:10.1107/S2053229614009607

data_2019540
_publ_section_title
;
 Redetermination of NaGdS~2~, NaLuS~2~ and NaYS~2~
;
_journal_coeditor_code           FA3334
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              533
_journal_page_last               535
_journal_paper_doi               10.1107/S2053229614009607
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Na Gd S2'
_chemical_formula_sum            'Gd Na S2'
_chemical_formula_weight         244.4
_chemical_name_common            'Na Gd S2'
_chemical_name_systematic
;
Sodium gadolinium sulfide
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
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_cell_length_b                   4.0138(4)
_cell_length_c                   19.878(2)
_cell_measurement_reflns_used    685
_cell_measurement_temperature    304
_cell_measurement_theta_max      26.9520
_cell_measurement_theta_min      5.9300
_cell_volume                     277.34(5)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      304
_diffrn_detector_area_resol_mean 5.1892
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_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0312
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_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
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_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Agilent, 2012); analytical numeric absorption
correction using a multifaceted crystal (Clark & Reid, 1995)]
;
_exptl_crystal_colour            pink
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_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       14E1(2)
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'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
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_refine_ls_number_constraints    0
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_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.0151
_refine_ls_shift/su_mean         0.0047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0004I^2^]'
_refine_ls_weighting_scheme      sigma
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_cod_depositor_comments
'Adding full bibliography for 2019540--2019542.cif.'
_cod_original_sg_symbol_H-M      'R -3 m'
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