Natural monoclinic AgPb(Bi~2~Sb)~3~S~6~, an Sb-rich gustavite
Pažout, Richard; Dušek, Michal; Acta Crystallographica Section C 65 (2009) i77–i80; doi:10.1107/S0108270109040293

data_2017382
_publ_section_title
;
 Natural monoclinic AgPb(Bi~2~Sb)~3~S~6~, an Sb-rich gustavite
;
_journal_coeditor_code           FN3031
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i77
_journal_page_last               i80
_journal_paper_doi               10.1107/S0108270109040293
_journal_volume                  65
_journal_year                    2009
_chemical_compound_source
'Kutna Hora polymetallic deposit, Czech Republic'
_chemical_formula_iupac          'Ag Pb (Bi2 Sb)3 S6'
_chemical_formula_moiety         'Ag1 Bi1.998 Pb1 S6 Sb0.911'
_chemical_formula_sum            'Ag Bi1.998 Pb S6 Sb0.911'
_chemical_formula_weight         1035.9
_chemical_name_mineral           Gustavite
_chemical_name_systematic
;
Silver lead tris(dibismuth/antimony) hexasulfide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.446(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0455(6)
_cell_length_b                   19.5294(17)
_cell_length_c                   8.3412(11)
_cell_measurement_reflns_used    2340
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.2820
_cell_measurement_theta_min      2.7672
_cell_volume                     1094.9(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_database_code_amcsd             0017602
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford [Model?] CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10947
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    54.58
_exptl_absorpt_correction_T_max  0.159
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
followed by multi-scan, both corrections implemented
in CrysAlis RED (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.282
_exptl_crystal_description       platelet
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.0073
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                1290
_reflns_number_total             2408
_reflns_threshold_expression     I>3\s(I)
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_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Ag1 Bi1.998 Pb1 S6 Sb0.911'
_cod_database_code               2017382
_cod_database_fobs_code          2017382