Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~, KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series
Fábry, Jan; Havlák, Lubomír; Dušek, Michal; Vaněk, Přemysl; Drahokoupil, Jan; Jurek, Karel; Acta Crystallographica Section B 70 (2014) 360–371; doi:10.1107/S2052520613034574

data_2105799
_publ_section_title
;
 Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~,
 KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1
 and thallium(I) rare-earth sulfide series
;
_journal_coeditor_code           BP5060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              360
_journal_page_last               371
_journal_paper_doi               10.1107/S2052520613034574
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'K Pr S2'
_chemical_formula_weight         244.1
_chemical_name_systematic        ' Potassium praseodym 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                   4.1925(3)
_cell_length_b                   4.1925(3)
_cell_length_c                   21.8920(14)
_cell_measurement_reflns_used    1542
_cell_measurement_temperature    301.5(3)
_cell_measurement_theta_max      32.4530
_cell_measurement_theta_min      5.5850
_cell_volume                     333.24(4)
_computing_cell_refinement
;
<i>CrysAlis PRO</i>
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent Technologies, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i>
;
_computing_molecular_graphics
;
<i>DIAMOND 3.0</i>
(Brandenburg, K. - Crystal Impact, GbR, Bonn,
Germany, 2010).
;
_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 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0098
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3338
_diffrn_reflns_theta_full        32.5
_diffrn_reflns_theta_max         32.68
_diffrn_reflns_theta_min         5.59
_exptl_absorpt_coefficient_mu    12.616
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
<i>CrysAlis PRO</i>, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.6482
_exptl_crystal_description       plate
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.5219
_exptl_crystal_size_mid          0.2055
_exptl_crystal_size_min          0.0653
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       52E1(5)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.78
_refine_ls_number_constraints    0
_refine_ls_number_parameters     10
_refine_ls_number_reflns         306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.0122
_refine_ls_shift/su_mean         0.0035
_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          0.0526
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                264
_reflns_number_total             306
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bp5060sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K1 Pr1 S2'
_cod_database_code               2105799
_cod_database_fobs_code          2105799