Pentaaqua-1κ^5^<i>O</i>-(μ-pyridine-2,6-dicarboxylato-1κ<i>O</i>^2^:2κ^3^<i>O</i>^2'^,<i>N</i>,<i>O</i>^6^)(pyridine-2,6-dicarboxylato-2κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)dimanganese(II) dihydrate
Liu, Ying; Dou, Jian-Min; Wang, Da-Qi; Zhang, Xian-Xi; Zhou, Lei; Acta Crystallographica Section E 62 (2006) m2526–m2527; doi:10.1107/S1600536806035938

data_2210503
_publ_section_title
;Pentaaqua-1\k^5^<i>O</i>-(\m-pyridine-2,6-dicarboxylato-1\k<i>O</i>^2^:2\k^3^<i>O</i>^2'^,<i>N</i>,<i>O</i>^6^)(pyridine-2,6-dicarboxylato-2\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)dimanganese(II)
 dihydrate
;
_journal_coeditor_code           BI2058
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2526
_journal_page_last               m2527
_journal_paper_doi               10.1107/S1600536806035938
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn2 (C7 H3 N O4)2 (H2 O)5], 2H2 O'
_chemical_formula_moiety         'C14 H16 Mn2 N2 O13, 2H2 O'
_chemical_formula_sum            'C14 H20 Mn2 N2 O15'
_chemical_formula_weight         566.20
_chemical_name_systematic
;
Pentaaqua-1\k^5^O-(\m-pyridine-2,6-dicarboxylato-
1\kO^2^:2\k^3^O^2'^,N,O^6^)(pyridine-2,6-dicarboxylato-
2\k^3^O^2^,N,O^6^)dimanganese(II) 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
_cell_angle_alpha                90
_cell_angle_beta                 98.2400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4001(4)
_cell_length_b                   27.4340(14)
_cell_length_c                   9.6260(5)
_cell_measurement_reflns_used    2511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.82
_cell_volume                     2195.39(19)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7587
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3831
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0387P)^2^+2.7531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                3087
_reflns_number_total             3831
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210503
_cod_database_fobs_code          2210503