Sulfure d'ytterbium, de calcium et de potassium, CaK~0,5~Yb~1,833~S~4~
El Fadli, Z.; Lemoine, P.; Tomas, A.; Guittard, M.; Acta Crystallographica Section C 50 (1994) 1373–1375; doi:10.1107/S010827019400137X

data_2010024
_publ_section_title
;
 Sulfure d'ytterbium, de calcium et de potassium, CaK~0,5~Yb~1,833~S~4~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1373
_journal_page_last               1375
_journal_paper_doi               10.1107/S010827019400137X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Ca1 K0.5 Yb1.833 S4'
_chemical_formula_sum            'Ca K0.5 S4 Yb1.833'
_chemical_formula_weight         505,05
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.901(2)
_cell_length_b                   3.901(2)
_cell_length_c                   29.35(4)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.61
_cell_measurement_theta_min      2.76
_cell_volume                     386.8(6)
_diffrn_measurement_device       'automatique Syntex '
_diffrn_measurement_method
'\w/2\q, 2\q variant de 2\q~1~-0.7 \`a 2\q~2~+0.7\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            185
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 50
_diffrn_standards_number         '3 (004, 0\=17, 2\=10)'
_exptl_absorpt_coefficient_mu    23.84
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type
; programme de Ibers d'apr\`es m\'ethode analytique de
De Meulenaer & Tompa (1965)
;
_exptl_crystal_colour            vert
_exptl_crystal_density_diffrn    4.33(6)
_exptl_crystal_density_meas      3.9(4)
_exptl_crystal_description       'plaquette hexagonale irr\'eguli\`ere'
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.27
_refine_ls_extinction_coef       0.0501
_refine_ls_extinction_method
'Becker & Coppens (1974), Type I, distribution Gaussienne'
_refine_ls_goodness_of_fit_obs   0.32
_refine_ls_number_parameters     9
_refine_ls_number_reflns         163
_refine_ls_R_factor_obs          0.0427
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          163
_reflns_number_total             185
_reflns_observed_criterion       I>=4\s(I)
_cod_data_source_file            du1053.cif
_cod_data_source_block           du1053_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        386.9(6)
_cod_original_formula_sum        'Ca1 K0.5 Yb1.833 S4'
_cod_database_code               2010024