Fluorite-related one-dimensional units in natural bismuth oxysulfates: the crystal structures of Bi~14~O~16~(SO~4~)~5~ and Bi~30~O~33~(SO~4~)~9~(AsO~4~)~2~
Pinto, Daniela; Garavelli, Anna; Bindi, Luca; Acta Crystallographica Section B 71 (2015) –; doi:10.1107/S205252061501358X

data_2106778
_publ_section_title
;
 Fluorite-related one-dimensional units in natural bismuth oxysulfates:
 the crystal structures of Bi~14~O~16~(SO~4~)~5~ and
 Bi~30~O~33~(SO~4~)~9~(AsO~4~)~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205252061501358X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'As2 Bi30 O77 S9'
_chemical_formula_sum            'As2 Bi30 O77 S9'
_chemical_formula_weight         7939.87
_chemical_name_systematic        ?
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.903(5)
_cell_angle_beta                 82.854(14)
_cell_angle_gamma                78.27(2)
_cell_formula_units_Z            4
_cell_length_a                   5.670(3)
_cell_length_b                   13.9408(9)
_cell_length_c                   22.7908(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1733.7(9)
_computing_data_reduction        'SAINT-IRIX (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 2014 (Burla et al., 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker AXS X8 APEX2 with 2K-CCD detector'
_diffrn_measurement_method       'integration of the spots'
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.1316
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11765
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    76.272
_exptl_absorpt_correction_T_max  0.474
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   'numerical - needle'
_exptl_absorpt_process_details   'program WinGX (Farrugia, 2012)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    7.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3290
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.010
_refine_diff_density_max         21.574
_refine_diff_density_min         -4.609
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10496
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.2390
_refine_ls_R_factor_gt           0.1189
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1967P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2719
_refine_ls_wR_factor_ref         0.3741
_reflns_number_gt                4123
_reflns_number_total             10496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            dk5037sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Removing the _chemical_melting_point data item since it contained the
 _chemical_formula_sum data item value and not the melting temperature.

 Antanas Vaitkus,
 2017-09-27

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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        1733.8(10)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               2106778
_cod_database_fobs_code          2106778