<i>catena</i>-Poly[[[diaquamanganese(II)]-μ~3~-pyridine-2,3-dicarboxylato-κ^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^3'^] dihydrate]
Du, Zhong-Xiang; Li, Jun-Xia; Acta Crystallographica Section E 64 (2008) m1295–m1296; doi:10.1107/S1600536808029413

data_2219702
_publ_section_title
;<i>catena</i>-Poly[[[diaquamanganese(II)]-\m~3~-pyridine-2,3-dicarboxylato-\k^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^3'^]
 dihydrate]
;
_journal_coeditor_code           SG2261
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1295
_journal_page_last               m1296
_journal_paper_doi               10.1107/S1600536808029413
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C7 H3 N O4) (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C7 H7 Mn N O6, 2(H2 O)'
_chemical_formula_sum            'C7 H11 Mn N O8'
_chemical_formula_weight         292.11
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquamanganese(II)]-\m~3~-pyridine-2,3-dicarboxylato-
\k^4^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^3'^] dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5719(8)
_cell_length_b                   7.6703(9)
_cell_length_c                   20.566(3)
_cell_measurement_reflns_used    4039
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.83
_cell_volume                     1034.9(2)
_computing_cell_refinement       'APEX2 (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      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6428
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.8651
_exptl_absorpt_correction_T_min  0.6395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.738
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1921
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0420P)^2^+2.0761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                1774
_reflns_number_total             1921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2261.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H11 Mn N O8 '
_cod_database_code               2219702
_cod_database_fobs_code          2219702