Bis[4-(4-pyridyl)pyridinium] μ-4,4'-bipyridine-bis[tetraaqua(4,4'-bipyridine)manganese(II)] bis(5-sulfonatobenzene-1,3-dicarboxylate) 4,4'-bipyridine solvate pentadecahydrate
Zhang, Bing-Yu; Nie, Jing-Jing; Xu, Duan-Jun; Acta Crystallographica Section E 65 (2009) m975–m976; doi:10.1107/S1600536809028359

data_2222739
_publ_section_title
;
 Bis[4-(4-pyridyl)pyridinium]
 \m-4,4'-bipyridine-bis[tetraaqua(4,4'-bipyridine)manganese(II)]
 bis(5-sulfonatobenzene-1,3-dicarboxylate) 4,4'-bipyridine solvate
 pentadecahydrate
;
_journal_coeditor_code           HK2741
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m975
_journal_page_last               m976
_journal_paper_doi               10.1107/S1600536809028359
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'(C10 H9 N2)2 [Mn2 (C10 H8 N2)3 (H2 O1)8] (C8 H3 O7 S)2, C10 H8 N2, 15H2 O'
_chemical_formula_moiety
'2(C10 H9 N2 +), C30 H40 Mn2 N6 O8 4+, 2(C8 H3 O7 S 3-), C10 H8 N2, 15(H2 O)'
_chemical_formula_sum            'C76 H102 Mn2 N12 O37 S2'
_chemical_formula_weight         1949.70
_chemical_name_systematic
;
Bis[4-(4-pyridyl)pyridinium]
\m-4,4'-bipyridine-bis[tetraaqua(4,4'-bipyridine)manganese(II)]
bis(5-sulfonatobenzene-1,3-dicarboxylate) 4,4'-bipyridine solvate
pentadecahydrate
;
_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                90.00
_cell_angle_beta                 112.704(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.393(13)
_cell_length_b                   10.946(3)
_cell_length_c                   19.641(6)
_cell_measurement_reflns_used    9036
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     9003(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50211
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.97
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+12.578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                6521
_reflns_number_total             8729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2741.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222739
_cod_database_fobs_code          2222739