4,4'-Bipyridinium bis(μ-4-oxo-1,4-dihydropyridine-2,6-dicarboxylato)bis[aquahydroxidoantimonate(III)] dihydrate
Soleimannejad, Janet; Attar Gharamaleki, Jafar; Aghabozorg, Hossein; Mohammadzadeh Azar Golenji, Yaghoub; Acta Crystallographica Section E 66 (2010) m467–m468; doi:10.1107/S1600536810010743

data_2225574
_publ_section_title
;
 4,4'-Bipyridinium
 bis(\m-4-oxo-1,4-dihydropyridine-2,6-dicarboxylato)bis[aquahydroxidoantimonate(III)]
 dihydrate
;
_journal_coeditor_code           HY2287
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m467
_journal_page_last               m468
_journal_paper_doi               10.1107/S1600536810010743
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'(C10 H10 N2) [Sb2 (C7 H2 N O5)2 (O H)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety
'C10 H10 N2 2+, C14 H10 N2 O14 Sb2 2-, 2(H2 O)'
_chemical_formula_sum            'C24 H24 N4 O16 Sb2'
_chemical_formula_weight         867.97
_chemical_name_systematic
;
4,4'-Bipyridinium bis(\m-4-oxo-1,4-dihydropyridine-2,6-
dicarboxylato)bis[aquahydroxidoantimonate(III)] dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.255(5)
_cell_angle_beta                 81.760(5)
_cell_angle_gamma                82.547(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7774(9)
_cell_length_b                   10.2465(12)
_cell_length_c                   17.773(2)
_cell_measurement_reflns_used    16661
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.50
_cell_volume                     1373.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29846
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  0.7758
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.614
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+1.1343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                5762
_reflns_number_total             6323
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2287.cif
_cod_data_source_block           I
_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 
;
_cod_database_code               2225574
_cod_database_fobs_code          2225574