Synthesis and structures of the quaternary sulfides K~0.5~Zr~0.5~In~0.5~S~2~ and K~0.5~Cr~0.5~Sn~0.5~S~2~
Wu, P.; Ibers, J. A.; Acta Crystallographica Section C 49 (1993) 126–129; doi:10.1107/S0108270192008345

data_2002081
_publ_section_title
;
 Synthesis and structures of the quaternary sulfides
 K~0.5~Zr~0.5~In~0.5~S~2~ and K~0.5~Cr~0.5~Sn~0.5~S~2~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              126
_journal_page_last               129
_journal_paper_doi               10.1107/S0108270192008345
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'K0.5 Cr0.5 Sn0.5 S2'
_chemical_formula_sum            'Cr0.5 K0.5 S2 Sn0.5'
_chemical_formula_weight         169.02
_chemical_name_systematic        ' ?'
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   3.5786(5)
_cell_length_b                   3.5786(5)
_cell_length_c                   24.832(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    115
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15.5
_cell_volume                     275.40(10)
_computing_cell_refinement       'Enraf-Nonius CAD-4'
_computing_data_collection       'Enraf-Nonius CAD-4'
_computing_data_reduction        'CADPROC (local program)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'DATABL (local program)'
_computing_structure_refinement  'NUCLS (local program)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      115
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.091
_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       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            2191
_diffrn_reflns_reduction_process 'symmetry equivalent date averaged'
_diffrn_reflns_theta_max         39.5
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    6.41
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.06
_exptl_crystal_description       Plate
_exptl_crystal_F_000             '157.030 (including anomalous dispersion)'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.006
_refine_diff_density_max         2.4
_refine_diff_density_min         0.7
_refine_ls_goodness_of_fit_all   1.91
_refine_ls_goodness_of_fit_obs   1.91
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     9
_refine_ls_number_reflns         259
_refine_ls_number_restraints     0
_refine_ls_shift/esd_max         0.088
_refine_ls_shift/esd_mean        0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F^2^)+(0.04F^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.100
_refine_ls_wR_factor_obs         0.100
_reflns_number_observed          259
_reflns_number_total             259
_reflns_observed_criterion       All
_cod_data_source_file            st1015.cif
_cod_data_source_block           st1015_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F^2^)+(0.04F^2^)^2^]^1/2^' 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^2^)+(0.04F^2^)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K0.5 Cr0.5 Sn0.5 S2'
_cod_database_code               2002081