<i>catena</i>-Poly[[diaquamanganese(II)]-μ-pyridine-2,4,6-tricarboxylato-κ^5^<i>N</i>,<i>O</i>^2^,<i>O</i>^6^:<i>O</i>^4^,<i>O</i>^4'^]
Fu, Da-Wei; Xu, Hai-Jun; Acta Crystallographica Section E 64 (2008) m35–m35; doi:10.1107/S1600536807058102

data_2217001
_publ_section_title
<i>catena</i>-Poly[[diaquamanganese(II)]-\m-pyridine-2,4,6-tricarboxylato-\k^5^<i>N</i>,<i>O</i>^2^,<i>O</i>^6^:<i>O</i>^4^,<i>O</i>^4'^]
_journal_coeditor_code           CV2352
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m35
_journal_page_last               m35
_journal_paper_doi               10.1107/S1600536807058102
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C8 H2 N O6) (H2 O)2]'
_chemical_formula_moiety         'C8 H6 Mn N O8'
_chemical_formula_sum            'C8 H6 Mn N O8'
_chemical_formula_weight         299.08
_chemical_name_systematic
;
catena-Poly[[diaquamanganese(II)]-\m-pyridine-2,4,6-tricarboxylato-
\k^5^N,O^2^,O^6^:O^4^,O^4'^]
;
_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                90.00
_cell_angle_beta                 107.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.406(2)
_cell_length_b                   9.1463(18)
_cell_length_c                   10.155(2)
_cell_measurement_reflns_used    5380
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      3.241
_cell_volume                     1008.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury2'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5072
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0473P)^2^+2.4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                1109
_reflns_number_total             1155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2352.cif
_cod_data_source_block           I
_cod_original_cell_volume        1008.9(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217001
_cod_database_fobs_code          2217001