[pyH^+^]~2~[CdNb~2~(py)~4~O~2~F~10~]^2{-^}
Halasyamani, P.; Willis, M. J.; Heier, K. R.; Stern, C. L.; Poeppelmeier, K. R.; Acta Crystallographica Section C 52 (1996) 2491–2493; doi:10.1107/S0108270196007573

data_2005463
_publ_contact_author
;
    Poeppelmeier, Kenneth
    Department of Chemistry
    Northwestern University
    Evanston, Illinois 60208-3113
    USA
;
_publ_section_title
;
 [pyH^+^]~2~[CdNb~2~(py)~4~O~2~F~10~]^2{-^}
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2491
_journal_page_last               2493
_journal_paper_doi               10.1107/S0108270196007573
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C5 H6 N)2 [Cd Nb2 F10 O2(C5 H5 N)4]'
_chemical_formula_moiety         'C30 H32 Cd F10 N6 Nb2 O2'
_chemical_formula_sum            'C30 H32 Cd F10 N6 Nb2 O2'
_chemical_formula_weight         996.83
_space_group_IT_number           98
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.490(2)
_cell_length_b                   11.490(2)
_cell_length_c                   30.906(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      12.08
_cell_measurement_theta_min      10.01
_cell_volume                     4080.2(11)
_computing_cell_refinement       'DIRDIF (Beurskens et al., 1992)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            2043
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        1.15
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   'analytical (de Meulenaer & Tompa, 1965)'
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_density_meas      1.61(1)
_exptl_crystal_density_method    'flotation pycnometry'
_exptl_crystal_description       faceted
_exptl_crystal_F_000             1960.00
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       0.85668
_refine_ls_extinction_method     Zachariasen_(1968)_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.350
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         982
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0245
_refine_ls_shift/esd_max         0.2180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0289
_reflns_number_observed          982
_reflns_number_total             1098
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            bk1219.cif
_cod_data_source_block           BK1219
_cod_depositor_comments
;

  Replacing the provided, obviously errorneous symmetry operator list
  (e.g. it contains duplicate symmetry operators like '-y,-x,-z') with
  the symmetry operators for the declared spacegroup 'I 41 2 2'. This
  yields consistent composition computed in different ways from the
  coordinates, but the computed composition is different from the
  provided in the _chemical_formula_sum data item (heavy atom count
  differs).

  Saulius Gra\<zulis
  2014-06-18

;
_cod_original_cell_volume        4080.2(9)
_cod_original_sg_symbol_H-M      'I 41 2 2   '
_cod_original_formula_sum        'C30 H32 Cd F10 N6 Nb2 O2 '
_cod_database_code               2005463