Na~5~Bi~2~(AsO~4~)(As~2~O~7~)~2~
Boughzala, Habib; Jouini, Tahar; Acta Crystallographica Section C 54 (1998) 1731–1733; doi:10.1107/S010827019800674X

data_2007945
_publ_section_title
;
 Na~5~Bi~2~(AsO~4~)(As~2~O~7~)~2~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1731
_journal_page_last               1733
_journal_paper_doi               10.1107/S010827019800674X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Na5 Bi2 (As O4) (As2 O7)2'
_chemical_formula_moiety         'Na5 Bi2 As O4 , (As2 O7)2'
_chemical_formula_structural     'Na5 Bi2 As O4 (As2 O7)2'
_chemical_formula_sum            'As5 Bi2 Na5 O18'
_chemical_formula_weight         1195.51
_chemical_name_systematic
;
 Pentasodium dibismuth arsenate bis(diarsenate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                92.08(2)
_cell_angle_beta                 90.67(3)
_cell_angle_gamma                97.72(2)
_cell_formula_units_Z            2
_cell_length_a                   10.041(3)
_cell_length_b                   12.127(3)
_cell_length_c                   7.039(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     848.7(4)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection
'CAD-4 Express (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3152
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    30.604
_exptl_absorpt_correction_T_max  0.216
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipipede
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.821
_refine_diff_density_min         -2.123
_refine_ls_extinction_coef       0.00248(14)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.145
_refine_ls_goodness_of_fit_obs   1.013
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_restrained_S_obs      1.013
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_obs          0.0285
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0184P)^2^+28.2753P] where P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0837
_refine_ls_wR_factor_obs         0.0645
_reflns_number_observed          2311
_reflns_number_total             2997
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            gs1000.cif
_cod_data_source_block           nabias
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F~o~^2^)+(0.0184P)^2^+28.2753P] where P=(F~o~^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~^2^)+(0.0184P)^2^+28.2753P] where P=(F~o~^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007945