Temperature dependence of the silver distribution in the crystal structure of natural pearceite, (Ag,Cu)~16~(As,Sb)~2~S~11~
Bindi, Luca; Evain, Michel; Menchetti, Silvio; Acta Crystallographica, Section B: Structural Science 62 (2006) 212–219; doi:10.1107/s010876810600108x

data_2100444
_publ_section_title
;
 Temperature dependence of the silver distribution in the crystal structure
 of natural pearceite, (Ag,Cu)~16~(As,Sb)~2~S~11~
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           LC5042
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              212
_journal_page_last               219
_journal_paper_doi               10.1107/s010876810600108x
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Ag13.034 As1.179 Cu2.966 S11 Sb0.821'
_chemical_formula_weight         2135.4
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.3876(4)
_cell_length_b                   7.3876(4)
_cell_length_c                   11.8882(7)
_cell_measurement_temperature    300
_cell_volume                     561.89(5)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0086
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20965
_diffrn_reflns_theta_full        39.95
_diffrn_reflns_theta_max         39.95
_diffrn_reflns_theta_min         6.50
_exptl_absorpt_coefficient_mu    17.51
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.3086
_exptl_crystal_description       prism
_exptl_crystal_F_000             955
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.00
_refine_ls_extinction_coef       0.294979
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.89
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1352
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.001936I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                1109
_reflns_number_total             1352
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-10

 Updating bibliogrphy.

 Antanas Vaitkus,
 2018-06-10

The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 3;-2"'
_cod_database_code               2100444