Ag~3.5~Bi~7.5~S~13~, a new member (<i>N</i>=8) of the homologous series [Bi~2~S~3~]~2~·[AgBiS~2~]~(<i>N~{-</i>1)/2}
Poudeu Poudeu, Pierre F.; Ruck, Michael; Acta Crystallographica Section C 61 (2005) i41–i43; doi:10.1107/S0108270105007493

data_2014926
_publ_section_title
;
 Ag~3.5~Bi~7.5~S~13~, a new member (<i>N</i>=8) of the homologous
 series [Bi~2~S~3~]~2~&#x00B7;[AgBiS~2~]~(<i>N~{-</i>1)/2}
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i41
_journal_page_last               i43
_journal_paper_doi               10.1107/S0108270105007493
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ag3.5 Bi7.5 S13'
_chemical_formula_moiety         'Ag3.5 Bi7.5 S13'
_chemical_formula_sum            'Ag3.5 Bi7.5 S13'
_chemical_formula_weight         2361.805
_chemical_name_systematic
;
Silver bismuth sulfide (3.5/7.5/13)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3237(2)
_cell_length_b                   4.0455(4)
_cell_length_c                   21.484(3)
_cell_measurement_reflns_used    1295
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.85
_cell_volume                     1156.5(2)
_computing_cell_refinement       'CELL (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 and DIAMOND'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       '\f oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3944
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1\%
_diffrn_standards_interval_time  8
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    60.9
_exptl_absorpt_correction_T_max  0.343
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED32 (Stoe & Cie, 2001); crystal description using FACEIT (Stoe &
Cie,  1999), optimization using equivalent reflections (X-SHAPE; Stoe &
Cie, 1999)]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1990
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.902
_refine_diff_density_min         -1.472
_refine_ls_extinction_coef       0.00038(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1295
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+88.7342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                980
_reflns_number_total             1295
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1196.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -C2y
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2014926
_cod_database_fobs_code          2014926