Poly[[aqua(2,2-bipyridyl)(μ~3~-pyridine-3,4-dicarboxylato)manganese(II)] monohydrate]
Xiu-Mei Li; Yan-Ling Niu; Qing-Wei Wang; Bo Liu; Acta Crystallographica Section E 63 (2007) m1737–m1738; doi:10.1107/S1600536807023586

data_2213798
_publ_section_title
;
 Poly[[aqua(2,2-bipyridyl)(\m~3~-pyridine-3,4-dicarboxylato)manganese(II)]
 monohydrate]
;
_journal_coeditor_code           HB2406
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1737
_journal_page_last               m1738
_journal_paper_doi               10.1107/S1600536807023586
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C7 H3 N O4) (C10 H8 N2) (H2 O)], H2 O'
_chemical_formula_moiety         'C17 H13 Mn N3 O5, H2 O'
_chemical_formula_sum            'C17 H15 Mn N3 O6'
_chemical_formula_weight         412.26
_chemical_name_systematic
;
Poly[[aqua(2,2-bipyridyl)(\m~3~pyridine-3,4-dicarboxylato)manganese(II)]
monohydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.614(2)
_cell_length_b                   12.4561(18)
_cell_length_c                   16.870(3)
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.41
_cell_volume                     3281.0(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26510
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0541P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                2562
_reflns_number_total             3249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2406.cif
_cod_data_source_block           I
_cod_original_cell_volume        3281.1(8)
_cod_database_code               2213798
_cod_database_fobs_code          2213798