<i>catena</i>-Poly[[tetraaquamanganese(II)]-μ-5-carboxylato-1-carboxylatomethyl-2-oxidopyridinium-κ^2^<i>O</i>^5^:<i>O</i>^1^]
Yuan, Hong-Yan; Jiang, Mei-Xiang; Feng, Yun-Long; Acta Crystallographica Section E 67 (2011) m1036–; doi:10.1107/S1600536811025967

data_2231234
_publ_section_title
;
 <i>catena</i>-Poly[[tetraaquamanganese(II)]-\m-5-carboxylato-1-carboxylatomethyl-2-oxidopyridinium-\k^2^<i>O</i>^5^:<i>O</i>^1^]
;
_journal_coeditor_code           NG5191
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1036
_journal_paper_doi               10.1107/S1600536811025967
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C8 H5 N O5) (H2 O)4]'
_chemical_formula_moiety         'C8 H13 Mn N O9'
_chemical_formula_sum            'C8 H13 Mn N O9'
_chemical_formula_weight         322.13
_chemical_name_systematic
;
<i>catena</i>-Poly[[tetraaquamanganese(II)]-\m-5-carboxylato-
1-carboxylatomethyl-2-oxidopyridinium-\k^2^<i>O</i>^5^:<i>O</i>^1^]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.182(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1537(2)
_cell_length_b                   21.2008(9)
_cell_length_c                   10.9727(4)
_cell_measurement_reflns_used    4396
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.11
_cell_volume                     1183.54(8)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11341
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0353P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                2217
_reflns_number_total             2680
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5191.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231234
_cod_database_fobs_code          2231234