##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[[[diaqua(1,3-benzimidazole-κN³)manganese(II)]-
μ-benzene-1,3-dicarboxylato-κ³O¹,O^1'^:O³]
dihydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C15 H14 Mn N2 O6, 2(H2 O)'
_chemical_formula_sum     'C15 H18 Mn N2 O8'
_chemical_formula_iupac     '[Mn (C8 H4 O4) (C7 H6 N2) (H2 O)2], 2H2 O'
_chemical_formula_weight     409.25
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_space_group_name_Hall     '-P 2n 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z+1/2'
    '-x, y, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z-1/2'
    'x, -y, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     18.9148(12)
_cell_length_b     23.7112(16)
_cell_length_c     7.8701(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     3529.7(4)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     8868
_cell_measurement_theta_min     3.0
_cell_measurement_theta_max     25.0
_cell_measurement_temperature     292(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.24
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.540
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1688
_exptl_absorpt_coefficient_mu     0.794
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.786
_exptl_absorpt_correction_T_max     0.880
_exptl_special_details
;
;
_diffrn_ambient_temperature     292(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     20574
_diffrn_reflns_av_R_equivalents     0.0290
_diffrn_reflns_av_sigmaI/netI     0.0242
_diffrn_reflns_theta_min     2.76
_diffrn_reflns_theta_max     27.49
_diffrn_reflns_theta_full     27.49
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -24
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -30
_diffrn_reflns_limit_k_max     30
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     7
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     4043
_reflns_number_gt     3261
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0442
_refine_ls_R_factor_gt     0.0315
_refine_ls_wR_factor_gt     0.0810
_refine_ls_wR_factor_ref     0.0912
_refine_ls_goodness_of_fit_ref     1.041
_refine_ls_restrained_S_all     1.041
_refine_ls_number_reflns     4043
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0428P)²+2.5725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.466
_refine_diff_density_min     -0.256
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Mn' 'Mn' 0.3368 0.7283
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_solution     'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Mn Mn 0.714708(13) 0.679735(11) 0.66543(3) 0.01758(9) Uani d . 1 . .
    N N1 0.63968(9) 0.50825(7) 0.6050(2) 0.0300(4) Uani d . 1 . .
    H H1 0.6084 0.4848 0.5691 0.036 Uiso calc R 1 . .
    N N3 0.69188(8) 0.59024(6) 0.66113(19) 0.0227(3) Uani d . 1 . .
    O O1 0.37986(7) 0.73206(5) 0.33053(17) 0.0255(3) Uani d . 1 . .
    O O2 0.32557(7) 0.81586(6) 0.33551(17) 0.0278(3) Uani d . 1 . .
    O O3 0.60704(7) 0.71200(6) 0.64217(17) 0.0283(3) Uani d . 1 . .
    O O4 0.67794(7) 0.78568(7) 0.65720(16) 0.0305(3) Uani d . 1 . .
    O O5 0.71498(6) 0.68148(5) 0.94037(17) 0.0232(3) Uani d . 1 . .
    H H5A 0.7534 0.6897 1.0001 0.035 Uiso d R 1 . .
    H H5B 0.6793 0.6937 1.0010 0.035 Uiso d R 1 . .
    O O6 0.71830(6) 0.69029(5) 0.39202(17) 0.0234(3) Uani d . 1 . .
    H H6A 0.7572 0.6963 0.3418 0.035 Uiso d R 1 . .
    H H6B 0.6861 0.7025 0.3247 0.035 Uiso d R 1 . .
    O O7 0.5000 0.66207(9) 0.2500 0.0384(5) Uani d S 1 . .
    H H7A 0.4605 0.6869 0.2419 0.058 Uiso d R 1 . .
    O O8 0.5000 0.64354(8) 0.7500 0.0321(4) Uani d S 1 . .
    H H8A 0.5364 0.6685 0.7171 0.048 Uiso d R 1 . .
    O O9 0.45942(9) 0.57472(7) 0.4780(2) 0.0496(4) Uani d . 1 . .
    H H9A 0.4713 0.5996 0.3886 0.074 Uiso d R 1 . .
    H H9B 0.4773 0.5905 0.5737 0.074 Uiso d R 1 . .
    C C2 0.63681(10) 0.56472(8) 0.5930(2) 0.0277(4) Uani d . 1 . .
    H H2 0.5996 0.5839 0.5417 0.033 Uiso calc R 1 . .
    C C4 0.79996(10) 0.54864(8) 0.8052(2) 0.0270(4) Uani d . 1 . .
    H H4 0.8220 0.5827 0.8297 0.032 Uiso calc R 1 . .
    C C5 0.83029(11) 0.49747(9) 0.8501(3) 0.0333(5) Uani d . 1 . .
    H H5 0.8739 0.4972 0.9049 0.040 Uiso calc R 1 . .
    C C6 0.79648(12) 0.44598(9) 0.8146(3) 0.0357(5) Uani d . 1 . .
    H H6 0.8180 0.4125 0.8482 0.043 Uiso calc R 1 . .
    C C7 0.73256(12) 0.44362(8) 0.7318(3) 0.0340(5) Uani d . 1 . .
    H H7 0.7106 0.4094 0.7077 0.041 Uiso calc R 1 . .
    C C8 0.70224(11) 0.49489(8) 0.6857(2) 0.0264(4) Uani d . 1 . .
    C C9 0.73497(10) 0.54671(7) 0.7219(2) 0.0229(4) Uani d . 1 . .
    C C10 0.37791(9) 0.78435(8) 0.3620(2) 0.0215(4) Uani d . 1 . .
    C C11 0.44298(9) 0.81128(7) 0.4375(2) 0.0202(3) Uani d . 1 . .
    C C12 0.49726(9) 0.77770(7) 0.5012(2) 0.0203(3) Uani d . 1 . .
    H H12 0.4924 0.7387 0.5003 0.024 Uiso calc R 1 . .
    C C13 0.55886(9) 0.80183(8) 0.5661(2) 0.0217(4) Uani d . 1 . .
    C C14 0.56567(10) 0.86047(8) 0.5684(2) 0.0275(4) Uani d . 1 . .
    H H14 0.6069 0.8770 0.6095 0.033 Uiso calc R 1 . .
    C C15 0.51092(11) 0.89410(8) 0.5092(3) 0.0315(4) Uani d . 1 . .
    H H15 0.5152 0.9331 0.5134 0.038 Uiso calc R 1 . .
    C C16 0.44988(10) 0.86999(8) 0.4437(2) 0.0255(4) Uani d . 1 . .
    H H16 0.4135 0.8929 0.4038 0.031 Uiso calc R 1 . .
    C C17 0.61786(9) 0.76481(8) 0.6275(2) 0.0242(4) Uani d . 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Mn N3 . 2.1657(15) y
    Mn O2 4_566 2.0995(13) y
    Mn O3 . 2.1832(13) y
    Mn O4 . 2.6075(16) y
    Mn O5 . 2.1642(14) y
    Mn O6 . 2.1674(14) y
    N1 C2 . 1.343(2) ?
    N1 C8 . 1.380(3) ?
    N1 H1 . 0.8600 ?
    N3 C2 . 1.319(2) ?
    N3 C9 . 1.400(2) ?
    O1 C10 . 1.265(2) ?
    O2 C10 . 1.258(2) ?
    O3 C17 . 1.274(2) ?
    O4 C17 . 1.261(2) ?
    O5 H5A . 0.8866 ?
    O5 H5B . 0.8758 ?
    O6 H6A . 0.8469 ?
    O6 H6B . 0.8576 ?
    O7 H7A . 0.9532 ?
    O8 H8A . 0.9437 ?
    O9 H9A . 0.9455 ?
    O9 H9B . 0.9065 ?
    C2 H2 . 0.9300 ?
    C4 C5 . 1.388(3) ?
    C4 C9 . 1.394(3) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.406(3) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.375(3) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.392(3) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.405(3) ?
    C10 C11 . 1.509(2) ?
    C11 C12 . 1.393(2) ?
    C11 C16 . 1.399(3) ?
    C12 C13 . 1.395(2) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.396(3) ?
    C13 C17 . 1.500(2) ?
    C14 C15 . 1.388(3) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.388(3) ?
    C15 H15 . 0.9300 ?
    C16 H16 . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 Mn O5 4_566 . 90.01(5) ?
    O2 Mn N3 4_566 . 104.35(6) ?
    O5 Mn N3 . . 92.00(5) ?
    O2 Mn O6 4_566 . 87.68(5) ?
    O5 Mn O6 . . 172.03(5) ?
    N3 Mn O6 . . 95.96(5) ?
    O2 Mn O3 4_566 . 156.06(5) ?
    O5 Mn O3 . . 94.55(5) ?
    N3 Mn O3 . . 98.98(6) ?
    O6 Mn O3 . . 84.58(5) ?
    C2 N1 C8 . . 107.21(16) ?
    C2 N1 H1 . . 126.4 ?
    C8 N1 H1 . . 126.4 ?
    C2 N3 C9 . . 105.11(15) ?
    C2 N3 Mn . . 127.84(13) ?
    C9 N3 Mn . . 126.95(12) ?
    C10 O2 Mn . 4_466 144.73(12) ?
    C17 O3 Mn . . 101.66(11) ?
    Mn O5 H5A . . 122.4 ?
    Mn O5 H5B . . 123.3 ?
    H5A O5 H5B . . 105.7 ?
    Mn O6 H6A . . 120.7 ?
    Mn O6 H6B . . 129.0 ?
    H6A O6 H6B . . 105.8 ?
    H9A O9 H9B . . 105.8 ?
    N3 C2 N1 . . 113.38(18) ?
    N3 C2 H2 . . 123.3 ?
    N1 C2 H2 . . 123.3 ?
    C5 C4 C9 . . 117.11(18) ?
    C5 C4 H4 . . 121.4 ?
    C9 C4 H4 . . 121.4 ?
    C4 C5 C6 . . 121.4(2) ?
    C4 C5 H5 . . 119.3 ?
    C6 C5 H5 . . 119.3 ?
    C7 C6 C5 . . 121.98(19) ?
    C7 C6 H6 . . 119.0 ?
    C5 C6 H6 . . 119.0 ?
    C6 C7 C8 . . 116.76(19) ?
    C6 C7 H7 . . 121.6 ?
    C8 C7 H7 . . 121.6 ?
    N1 C8 C7 . . 132.35(19) ?
    N1 C8 C9 . . 105.70(16) ?
    C7 C8 C9 . . 121.95(19) ?
    C4 C9 N3 . . 130.56(17) ?
    C4 C9 C8 . . 120.85(17) ?
    N3 C9 C8 . . 108.60(16) ?
    O2 C10 O1 . . 124.95(16) ?
    O2 C10 C11 . . 117.13(16) ?
    O1 C10 C11 . . 117.92(15) ?
    C12 C11 C16 . . 119.20(16) ?
    C12 C11 C10 . . 120.08(15) ?
    C16 C11 C10 . . 120.72(16) ?
    C11 C12 C13 . . 120.86(16) ?
    C11 C12 H12 . . 119.6 ?
    C13 C12 H12 . . 119.6 ?
    C12 C13 C14 . . 119.34(16) ?
    C12 C13 C17 . . 119.96(16) ?
    C14 C13 C17 . . 120.67(16) ?
    C15 C14 C13 . . 119.94(17) ?
    C15 C14 H14 . . 120.0 ?
    C13 C14 H14 . . 120.0 ?
    C14 C15 C16 . . 120.60(18) ?
    C14 C15 H15 . . 119.7 ?
    C16 C15 H15 . . 119.7 ?
    C15 C16 C11 . . 120.02(17) ?
    C15 C16 H16 . . 120.0 ?
    C11 C16 H16 . . 120.0 ?
    O4 C17 O3 . . 120.89(17) ?
    O4 C17 C13 . . 120.04(17) ?
    O3 C17 C13 . . 119.01(16) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1 O9 5_666 0.86 1.94 2.795(2) 171 y
    O5 H5A O4 2_665 0.89 1.89 2.7605(18) 168 y
    O5 H5B O1 3_656 0.88 1.96 2.8120(18) 164 y
    O6 H6A O4 2_664 0.85 1.95 2.7553(18) 159 y
    O6 H6B O1 3_655 0.86 1.88 2.7379(18) 176 y
    O7 H7A O1 . 0.95 1.99 2.8844(18) 155 y
    O8 H8A O3 . 0.94 1.79 2.7303(18) 176 y
    O9 H9A O7 . 0.94 1.92 2.846(2) 167 y
    O9 H9B O8 . 0.91 1.92 2.799(2) 162 y
data_global
_journal_date_recd_electronic     2011-02-28
_journal_date_accepted     2011-03-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      4
_journal_page_first     m423
_journal_page_last     m424
_journal_paper_category     QM
_journal_coeditor_code     XU5169
_publ_contact_author_name     'Xiao-Hui Wang'
_publ_contact_author_address
;
Zhejiang College of Construction
Hangzhou 311231
People's Republic of China
;
_publ_contact_author_email     hzwxh2000@yahoo.com.cn
_publ_section_title
;\
catena-Poly[[[diaqua(1,3-benzimidazole-κN³)manganese(II)]-μ-\
benzene-1,3-dicarboxylato-κ³O¹,O^1'^:O³]
dihydrate]
;
loop_
    _publ_author_name
    _publ_author_address
    'Xiao-Hui Wang'
;
Zhejiang College of Construction
Hangzhou 311231
People's Republic of China
;
