Bis(μ-3-sulfonatobenzoato)bis[bis(2,2'-bipyridine)manganese(II)] dihydrate
Miao, Xiao-He; Zhu, Long-Guan; Acta Crystallographica Section E 62 (2006) m1835–m1837; doi:10.1107/S1600536806026766

data_2209936
_publ_section_title
;
 Bis(\m-3-sulfonatobenzoato)bis[bis(2,2'-bipyridine)manganese(II)]
 dihydrate
;
_journal_coeditor_code           LH2123
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1835
_journal_page_last               m1837
_journal_paper_doi               10.1107/S1600536806026766
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn2 (C7 H4 O5 S)2 (C10 H8 N2)4], 2H2 O'
_chemical_formula_moiety         'C54 H40 Mn2 N8 O10 S2, 2H2 O'
_chemical_formula_sum            'C54 H44 Mn2 N8 O12 S2'
_chemical_formula_weight         1170.97
_chemical_name_systematic
;
Bis(\m-3-sulfonatobenzoato)bis[bis(2,2'-bipyridine)manganese(II)] 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                62.927(2)
_cell_angle_beta                 79.505(2)
_cell_angle_gamma                72.400(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1223(15)
_cell_length_b                   12.0573(17)
_cell_length_c                   12.3757(18)
_cell_measurement_reflns_used    2142
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      2.5
_cell_volume                     1280.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9370
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.9380
_exptl_absorpt_correction_T_min  0.8978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0869P)^2^+0.9109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                3553
_reflns_number_total             4515
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2123.cif
_cod_data_source_block           I
_cod_database_code               2209936
_cod_database_fobs_code          2209936