Crystal structure of undersubstituted Sb-rich vikingite Vik40, Ag2.85Pb12.35(Bi9.52Sb1.27)(S=10.80)S30: site population and comparison with structure of vikingite Vik50, Ag3.5Pb11.0Bi11.5S30
Pažout, Richard; Dušek, Michal; Journal of Geosciences 66 (2021) 175–184; doi:10.3190/jgeosci.329

data_1566213
_publ_section_title
;
 Crystal structure of undersubstituted Sb-rich vikingite Vik40,
 Ag2.85Pb12.35(Bi9.52Sb1.27)(S=10.80)S30: site population and comparison
 with structure of vikingite Vik50, Ag3.5Pb11.0Bi11.5S30
;
_journal_coden_ASTM              JGOEBM
_journal_name_full               'Journal of Geosciences'
_journal_page_first              175
_journal_page_last               184
_journal_paper_doi               10.3190/jgeosci.329
_journal_volume                  66
_journal_year                    2021
_chemical_absolute_configuration .
_chemical_formula_sum            'Ag2.8 Bi9.9 Pb11.8 S30 Sb1.3'
_chemical_formula_weight         5936.13
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.597(8)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.5394(10)
_cell_length_b                   4.0992(3)
_cell_length_c                   25.506(3)
_cell_measurement_reflns_used    2140
_cell_measurement_temperature    284(18)
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      3.04
_cell_volume                     1408.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_diffrn_ambient_temperature      284
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4054
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10503
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    69.039
_exptl_absorpt_correction_T_max  0.139
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    7.0411
_exptl_crystal_F_000             2482
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.039
_refine_diff_density_max         7.67
_refine_diff_density_min         -8.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.34
_refine_ls_goodness_of_fit_ref   2.09
_refine_ls_number_constraints    48
_refine_ls_number_parameters     66
_refine_ls_number_reflns         8500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.0474
_refine_ls_shift/su_mean         0.0153
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                5448
_reflns_number_total             8500
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.329_ESM_vikingite.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_formula_sum        'Ag2.8 Pb11.8 Bi9.9 Sb1.3 S30'
_cod_database_code               1566213