Hexasodium tetrahydrogen bis(triaquanickelo)icosatungstodibismuthate(III)(10 ‒) 36-hydrate
Rosu, Cristina; Weakley, Timothy J.R.; Acta Crystallographica Section C 55 (1999) IUC9900034–; doi:10.1107/S0108270199099710

data_2008413
_publ_section_title
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 Hexasodium tetrahydrogen
 bis(triaquanickelo)icosatungstodibismuthate(III)(10 --) 36-hydrate
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900034
_journal_paper_doi               10.1107/S0108270199099710
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Na6 H4 [Bi2 Ni2 W20 O70 (H2 O)6], 36H2 O'
_chemical_formula_sum            'Bi2 H88 Na6 Ni2 O112 W20'
_chemical_formula_weight         6230.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.812(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.889(3)
_cell_length_b                   25.096(5)
_cell_length_c                   16.189(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      12.0
_cell_volume                     5218.1(19)
_computing_cell_refinement       'CAD-4/PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD-4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_publication_material
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_structure_solution
'TEXSAN (Molecular Structure Corporation, 1997)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9879
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    25.8
_exptl_absorpt_correction_T_max  0.045
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.965
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5504.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.64
_refine_diff_density_min         -2.27
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       'g = 2.3(2) \\times 10^-8^'
_refine_ls_extinction_method
' I~o~(corr) = I~o~[1 + 2gI~c~] (Stout & Jensen, 1968)'
_refine_ls_goodness_of_fit_all   1.35
_refine_ls_goodness_of_fit_ref   1.50
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.117
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00011|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.056
_refine_ls_wR_factor_ref         0.050
_reflns_number_gt                6117
_reflns_number_total             9429
_reflns_threshold_expression     I>1.5\s(I)
_cod_data_source_file            qb0077.cif
_cod_data_source_block           qb0077
_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_cell_volume        5218.3(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008413