<i>catena</i>-Poly[[[diaqua(1,3-benzimidazole-κ<i>N</i>^3^)manganese(II)]-μ-benzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] dihydrate]
Wang, Xiao-Hui; Acta Crystallographica Section E 67 (2011) m423–m424; doi:10.1107/S1600536811008555

data_2229880
_publ_section_title
;
 <i>catena</i>-Poly[[[diaqua(1,3-benzimidazole-\k<i>N</i>^3^)manganese(II)]-\m-benzene-1,3-dicarboxylato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^]
 dihydrate]
;
_journal_coeditor_code           XU5169
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m423
_journal_page_last               m424
_journal_paper_doi               10.1107/S1600536811008555
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C8 H4 O4) (C7 H6 N2) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C15 H14 Mn N2 O6, 2(H2 O)'
_chemical_formula_sum            'C15 H18 Mn N2 O8'
_chemical_formula_weight         409.25
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaqua(1,3-benzimidazole-\k<i>N</i>^3^)manganese(II)]-
\m-benzene-1,3-dicarboxylato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^]
dihydrate]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   18.9148(12)
_cell_length_b                   23.7112(16)
_cell_length_c                   7.8701(4)
_cell_measurement_reflns_used    8868
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     3529.7(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20574
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.76
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+2.5725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                3261
_reflns_number_total             4043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5169.cif
_cod_data_source_block           I
_cod_database_code               2229880
_cod_database_fobs_code          2229880