Structure and phase transition of the Se-rich variety of antimonpearceite, [(Ag,Cu)6(Sb,As)2(S,Se)7][Ag9Cu(S,Se)2Se2]
M. Evain; L. Bindi; S. Menchetti; Acta Crystallographica, Section B 62 (2006) 768–774; doi:10.1107/S0108768106022798

data_2100628
_publ_section_title
;
Structure and phase transition of the Se-rich variety of
antimonpearceite, [(Ag,Cu)6(Sb,As)2(S,Se)7][Ag9Cu(S,Se)2Se2]
;
_journal_coeditor_code           LC5047
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              768
_journal_page_last               774
_journal_paper_doi               10.1107/S0108768106022798
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety
'Ag14.585 As0.337 Cu1.415 S8.341 Sb1.663 Se2.659'
_chemical_formula_sum
'Ag14.585 As0.337 Cu1.415 S8.341 Sb1.663 Se2.659'
_chemical_formula_weight         2368.3
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_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                   7.5950(4)
_cell_length_b                   7.5950(4)
_cell_length_c                   12.0731(6)
_cell_volume                     603.12(5)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD, phi and omega frames'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13591
_diffrn_reflns_theta_full        37.97
_diffrn_reflns_theta_max         37.97
_diffrn_reflns_theta_min         6.43
_exptl_absorpt_coefficient_mu    19.67
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    6.5183
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.64
_refine_ls_extinction_coef       0.332272
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.80
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1253
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                975
_reflns_number_total             1253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lc5047.cif
_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 
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_cod_database_code               2100628