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_2019542
_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_moiety         'Na Y S2'
_chemical_formula_sum            'Na S2 Y'
_chemical_formula_weight         176
_chemical_name_systematic
;
Sodium yttrium 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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   3.9604(12)
_cell_length_b                   3.9604(12)
_cell_length_c                   19.867(8)
_cell_measurement_reflns_used    688
_cell_measurement_temperature    301.5(3)
_cell_measurement_theta_max      28.4990
_cell_measurement_theta_min      5.9790
_cell_volume                     269.86(16)
_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      301.5
_diffrn_detector_area_resol_mean 5.1892
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_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         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            1233
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    17.209
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Agilent, 2012); analytical numeric absorption
correction using a multifaceted crystal (Clark & Reid, 1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.2482
_exptl_crystal_description       prism
_exptl_crystal_F_000             246
_exptl_crystal_size_max          0.1154
_exptl_crystal_size_mid          0.0717
_exptl_crystal_size_min          0.0615
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.72
_refine_ls_goodness_of_fit_ref   1.78
_refine_ls_number_constraints    0
_refine_ls_number_parameters     8
_refine_ls_number_reflns         120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.0017
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0004I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                112
_reflns_number_total             120
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fa3334sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 2019540--2019542.cif.'
_cod_original_cell_volume        269.9(2)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Na Y S2'
_cod_database_code               2019542
_cod_database_fobs_code          2019542