<i>catena</i>-Poly[4,4'-bipyridinium(2+) [[di-μ-formato-κ^4^<i>O</i>:<i>O</i>-bis[aqua(sulfato-κ<i>O</i>)manganate(II)]]-di-μ-4,4'-bipyridine-1κ<i>N</i>:1'κ<i>N</i>';2κ<i>N</i>:2'κ<i>N</i>'] dihydrate]
Jian-Li Lin; Yue-Qing Zheng; Acta Crystallographica Section E 62 (2006) m3131–m3133; doi:10.1107/S1600536806044370

data_2211159
_publ_section_title
;<i>catena</i>-Poly[4,4'-bipyridinium(2+)
 [[di-\m-formato-\k^4^<i>O</i>:<i>O</i>-bis[aqua(sulfato-\k<i>O</i>)manganate(II)]]-di-\m-4,4'-bipyridine-1\k<i>N</i>:1'\k<i>N</i>';2\k<i>N</i>:2'\k<i>N</i>']
 dihydrate]
;
_journal_coeditor_code           OB2092
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3131
_journal_page_last               m3133
_journal_paper_doi               10.1107/S1600536806044370
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(C10 H10 N2) [Mn2 (H C O2)2 (S O4)2 (C10 H8 N2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety
'C10 H10 N2 2+, C22 H22 Mn2 N4 O14 S2 2-, 2H2 O'
_chemical_formula_sum            'C32 H36 Mn2 N6 O16 S2'
_chemical_formula_weight         934.68
_chemical_name_systematic
;catena-Poly[4,4'-bipyridinium(2+)
 [[di-\m-formato-\k^4^O:O-bis[aqua(sulfato-\kO)
manganese(II)]]-di-\m-4,4'-bipyridine-1\kN:1'\kN';2\kN:2'\kN']
 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                89.79(3)
_cell_angle_beta                 79.70(3)
_cell_angle_gamma                73.99(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3630(19)
_cell_length_b                   9.991(2)
_cell_length_c                   10.629(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     939.2(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w/2\q
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5075
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1994)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.852
_refine_ls_extinction_coef       0.032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0374
_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^)+(0.1193P)^2^+0.6058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                3812
_reflns_number_total             4282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2092.cif
_cod_data_source_block           I
_cod_database_code               2211159
_cod_database_fobs_code          2211159