KAg~5~S~3~
Emirdag, Mehtap; Schimek, George L.; Kolis, Joseph W.; Acta Crystallographica Section C 54 (1998) 1376–1378; doi:10.1107/S0108270198003680

data_2007711
_publ_section_title
;
 KAg~5~S~3~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1376
_journal_page_last               1378
_journal_paper_doi               10.1107/S0108270198003680
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'K Ag5 S3'
_chemical_formula_sum            'Ag5 K S3'
_chemical_formula_weight         674.62
_chemical_name_systematic        'Potassium pentasilver trisulfide'
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_type_scat_source           'International Tables Vol IV'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.196(2)
_cell_length_b                   13.196(2)
_cell_length_c                   7.943(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      23.6
_cell_volume                     1197.8(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      183
_diffrn_measurement_device       'Rigaku AFC-7 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  0.080
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3393
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -0.85
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.247
_exptl_absorpt_correction_T_max  0.12
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   'empirical via \y scans (Sheldrick, 1991)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    5.611
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.160
_refine_diff_density_max         4.1
_refine_diff_density_min         -7.6
_refine_ls_extinction_coef       '4.6(1) \\times 10^-7^'
_refine_ls_extinction_method
'Zachariasen (1963) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.71
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     51
_refine_ls_number_reflns         894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.069
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          894
_reflns_number_total             1095
_reflns_observed_criterion       'F > 4\s(F)'
_cod_data_source_file            br1202.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005F^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)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'K Ag5 S3'
_cod_database_code               2007711