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_2002080
_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 Zr0.5 In0.5 S2 '
_chemical_formula_sum            'In0.5 K0.5 S2 Zr0.5'
_chemical_formula_weight         186.70
_chemical_name_systematic
;
potassium zirconium indium sulfide
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   3.7210(10)
_cell_length_b                   3.721
_cell_length_c                   16.639(7)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    115
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      18.5
_cell_volume                     199.50(10)
_computing_cell_refinement       'CELREF (local program)'
_computing_data_collection       PCPS/Picker
_computing_data_reduction        'NUPICK (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       'Picker FACS-1'
_diffrn_measurement_method       \q-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  0.095
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3438
_diffrn_reflns_reduction_process 'symmetry equivalent data averaged'
_diffrn_reflns_theta_max         35.0
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    5.56
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    3.11
_exptl_crystal_description       Plate
_exptl_crystal_F_000             '168.593 (with anomalous dispersion)'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         7.7
_refine_diff_density_min         -3.0
_refine_ls_extinction_coef       'C = 0.77E-6(22)'
_refine_ls_extinction_method     'equations (3) and (4), Zachariasen (1968)'
_refine_ls_goodness_of_fit_all   2.30
_refine_ls_goodness_of_fit_obs   2.30
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     12
_refine_ls_number_reflns         194
_refine_ls_number_restraints     0
_refine_ls_shift/esd_max         0.119
_refine_ls_shift/esd_mean        0.039
_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         0.111
_refine_ls_wR_factor_obs         0.111
_reflns_number_observed          194
_reflns_number_total             194
_reflns_observed_criterion       All
_cod_data_source_file            st1015.cif
_cod_data_source_block           st1015_structure_1_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_formula_sum        'K0.5 Zr0.5 In0.5 S2'
_cod_database_code               2002080