KAg~2~AsS~4~
Schimek, George L.; Kolis, Joseph W.; Acta Crystallographica Section C 53 (1997) 991–992; doi:10.1107/S0108270197000450

data_2006362
_publ_contact_author
;
      Joseph W. Kolis
      Department of Chemistry
      Clemson University
      Clemson, SC 29634-1905
      U.S.A.
;
_publ_section_title
;
 KAg~2~AsS~4~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              991
_journal_page_last               992
_journal_paper_doi               10.1107/S0108270197000450
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         KAg2AsS4
_chemical_formula_sum            'Ag2 As K S4'
_chemical_formula_weight         458.02
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_atom_type_scat_source           'International Tables (Cromer & Waber, 1974)'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7504(5)
_cell_length_b                   6.7504
_cell_length_c                   8.2650(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      7.2
_cell_volume                     376.62(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .0746
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            732
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.096
_exptl_absorpt_correction_T_max  0.412
_exptl_absorpt_correction_T_min  0.330
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.75
_refine_ls_extinction_coef       '37(3) x 10^-7^'
_refine_ls_extinction_method     'Zachariasen type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.640
_refine_ls_hydrogen_treatment    'not applicable'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     19
_refine_ls_number_reflns         117
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0241
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F~obs~)]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0217
_reflns_number_observed          117
_reflns_number_total             120
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            br1149.cif
_cod_data_source_block           BD0330
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F~obs~)]^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(F~obs~)]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        376.61(8)
_cod_original_formula_sum        'S4 K As Ag2'
_cod_database_code               2006362