<i>catena</i>-Poly[[diaquamanganese(II)]-μ-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato]
Wang, Na; Feng, Jie; Wang, Dong-Hang; Lin, Qiu-Yue; Acta Crystallographica Section E 66 (2010) m717–; doi:10.1107/S1600536810019021

data_2226328
_publ_section_title
;
 <i>catena</i>-Poly[[diaquamanganese(II)]-\m-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato]
;
_journal_coeditor_code           WM2346
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m717
_journal_paper_doi               10.1107/S1600536810019021
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C8 H8 O5) (H2 O)2]'
_chemical_formula_moiety         'C8 H12 Mn O7'
_chemical_formula_sum            'C8 H12 Mn O7'
_chemical_formula_weight         275.12
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquamanganese(II)]-\m-
7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato]
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_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                   10.3513(2)
_cell_length_b                   18.9903(4)
_cell_length_c                   10.4899(5)
_cell_measurement_reflns_used    6907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.14
_cell_volume                     2062.04(11)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14198
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.279
_refine_ls_abs_structure_details 'Flack (1983), 1171 Friedel pairs'
_refine_ls_abs_structure_Flack   0.019(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                2196
_reflns_number_total             2401
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2346.cif
_cod_data_source_block           I
_cod_database_code               2226328
_cod_database_fobs_code          2226328