<i>catena</i>-Poly[[[bis(μ-4-hydroxybenzoato)bis[(4-hydroxybenzoato)manganese(II)]]-di-μ-4,4'-bipyridine] 4,4'-bipyridine disolvate tetrahydrate]
Zhao, Qi-Hua; Zhao, Lei; Wang, Kun-Miao; Zhou, Hong; Acta Crystallographica Section E 66 (2010) m358–; doi:10.1107/S1600536810007245

data_2225738
_publ_section_title
;
 <i>catena</i>-Poly[[[bis(\m-4-hydroxybenzoato)bis[(4-hydroxybenzoato)manganese(II)]]-di-\m-4,4'-bipyridine]
 4,4'-bipyridine disolvate tetrahydrate]
;
_journal_coeditor_code           TK2614
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m358
_journal_paper_doi               10.1107/S1600536810007245
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mn (C7 H5 O3)2 (C10 H8 N2)], C10 H8 N2, 2H2 O'
_chemical_formula_moiety         'C24 H18 Mn N2 O6, C10 H8 N2, 2(H2 O)'
_chemical_formula_sum            'C34 H30 Mn N4 O8'
_chemical_formula_weight         677.56
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis(\m-4-hydroxybenzoato)bis[(4-
hydroxybenzoato)manganese(II)]]-
di-\m-4,4'-bipyridine] 4,4'-bipyridine disolvate 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
_cell_angle_beta                 104.9570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1031(17)
_cell_length_b                   11.6448(11)
_cell_length_c                   31.771(3)
_cell_measurement_reflns_used    2470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      2.3
_cell_volume                     6470.6(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEXII 1K CCD area-detector'
_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  0.055
_diffrn_reflns_av_sigmaI/netI    0.075
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20618
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7526
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.051
_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^)+(0.0516P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.106
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                4072
_reflns_number_total             7526
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2614.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225738
_cod_database_fobs_code          2225738