Tetraaqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')manganese(II) di-μ-aqua-bis[aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(5-sulfonatoisophthalato-κ<i>O</i>)manganate(II)] tetrahydrate
Zhang, Bing-Yu; Nie, Jing-Jing; Xu, Duan-Jun; Acta Crystallographica Section E 64 (2008) m1003–m1004; doi:10.1107/S1600536808020540

data_2219118
_publ_section_title
;Tetraaqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')manganese(II)
 di-\m-aqua-bis[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(5-sulfonatoisophthalato-\k<i>O</i>)manganate(II)]
 tetrahydrate
;
_journal_coeditor_code           NG2471
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1003
_journal_page_last               m1004
_journal_paper_doi               10.1107/S1600536808020540
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Mn (C10 H8 N2) (H2 O)4] [Mn2 (C8 H3 O7 S)2 (C10 H8 N2)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety
'C10 H16 Mn N2 O4 2+, C36 H30 Mn2 N4 O18 S2 2-, 4H2 O'
_chemical_formula_sum            'C46 H54 Mn3 N6 O26 S2'
_chemical_formula_weight         1335.89
_chemical_name_systematic
;
Tetraaqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')manganese(II)
di-\m-aqua-bis[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(5-
sulfonatoisophthalato-\k<i>O</i>)manganate(II)] tetrahydrate
;
_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                 96.584(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.656(4)
_cell_length_b                   9.1286(17)
_cell_length_c                   32.035(6)
_cell_measurement_reflns_used    8728
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.2
_cell_volume                     5710.2(19)
_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      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            32384
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0531P)^2^+1.8129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                4071
_reflns_number_total             6179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2471.cif
_cod_data_source_block           I
_cod_original_cell_volume        5710.1(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219118
_cod_database_fobs_code          2219118