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 62 (2006) 212–219; doi:10.1107/S010876810600108X

data_2100446
_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_coeditor_code           LC5042
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              212
_journal_page_last               219
_journal_paper_doi               10.1107/S010876810600108X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Ag12.21 As1.194 Cu3.79 S11 Sb0.806'
_chemical_formula_weight         2098.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.3890(10)
_cell_length_b                   7.3890(10)
_cell_length_c                   11.816(2)
_cell_measurement_temperature    15
_cell_volume                     558.69(14)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      15
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 2'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2442
_diffrn_reflns_theta_full        33.15
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         4.70
_exptl_absorpt_coefficient_mu    17.676
_exptl_absorpt_correction_T_max  0.158
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.2342
_exptl_crystal_description       prism
_exptl_crystal_F_000             941
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.54
_refine_diff_density_min         -1.48
_refine_ls_extinction_coef       0.01(2)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.84
_refine_ls_number_parameters     77
_refine_ls_number_reflns         818
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.0009
_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          0.1187
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                650
_reflns_number_total             818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lc5042.cif
_cod_data_source_block           15K
_cod_depositor_comments
;
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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 3;-2"'
_cod_database_code               2100446