Tetraaquabis(4,4'-bipyridine)manganese(II) pyridine-2,6-dicarboxylate tetrahydrate
Gao, Yu-Xiang; Wang, Li-Bin; Niu, Yan-Ling; Acta Crystallographica Section E 63 (2007) m2283–m2283; doi:10.1107/S160053680703766X

data_2214979
_publ_section_title
;
 Tetraaquabis(4,4'-bipyridine)manganese(II) pyridine-2,6-dicarboxylate
 tetrahydrate
;
_journal_coeditor_code           BI2217
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2283
_journal_page_last               m2283
_journal_paper_doi               10.1107/S160053680703766X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C10 H8 N2)2 (H2 O)4] (C7 H3 N O4), 4H2 O'
_chemical_formula_moiety
;
 C20 H24 Mn N4 O4 2+, C7 H3 N O4 2-, 4 (H2 O)
;
_chemical_formula_sum            'C27 H35 Mn N5 O12'
_chemical_formula_weight         676.54
_chemical_name_systematic
;
Tetraaquabis(4,4'-bipyridine)manganese(II) pyridine-2,6-dicarboxylate
tetrahydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.40(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.407(2)
_cell_length_b                   6.8231(10)
_cell_length_c                   25.2925(10)
_cell_measurement_reflns_used    3349
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      1.63
_cell_volume                     3133.9(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5104
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.249
_refine_ls_abs_structure_details 'Flack (1983), 530 Friedel pairs'
_refine_ls_abs_structure_Flack   0.39(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.8622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                2946
_reflns_number_total             3349
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2217.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2214979
_cod_database_fobs_code          2214979