Bis(4,4'-bipyridinium) tetrakis(oxalato-κ^2^<i>O</i>,<i>O</i>')zirconate(IV)
Fu, Yun-Long; Ren, Jia-Lin; Xu, Zhi-Wei; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m2397–m2399; doi:10.1107/S1600536805033829

data_2207162
_publ_section_title
;
 Bis(4,4'-bipyridinium)
 tetrakis(oxalato-\k^2^<i>O</i>,<i>O</i>')zirconate(IV)
;
_journal_coeditor_code           BT6767
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2397
_journal_page_last               m2399
_journal_paper_doi               10.1107/S1600536805033829
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C10 H10 N2)2 [Zr (C2 O4)4]'
_chemical_formula_moiety         '2C10 H10 N2 2+, C8 O16 Zr 4-'
_chemical_formula_sum            'C28 H20 N4 O16 Zr'
_chemical_formula_weight         759.70
_chemical_name_systematic
;
Bis(4,4'-bipyridinium) tetrakis(oxalato-\k^2^O,O')zirconate(IV)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 121.231(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.447(2)
_cell_length_b                   10.9860(10)
_cell_length_c                   15.084(2)
_cell_measurement_reflns_used    1612
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.2
_cell_volume                     2755.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.063
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7967
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.727P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.103
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                2340
_reflns_number_total             3097
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6767.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207162
_cod_database_fobs_code          2207162