##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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.                                        #
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# 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  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2009-11-12
_journal_date_accepted     2009-11-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     12
_journal_page_first     m1643
_journal_page_last     m1644
_journal_paper_category     QM
_journal_coeditor_code     XU2672
_publ_contact_author
;
     Dr. Seik Weng Ng
     Department of Chemistry
     University of Malaya
     50603 Kuala Lumpur
     Malaysia
;
_publ_contact_author_email     seikweng@um.edu.my
_publ_contact_author_fax     '03 7967 4193'
_publ_contact_author_phone     '03 7967 6778'
_publ_section_title
;
Poly[[diaqua(μ₄-1H-benzimidazole-5,6-dicarboxylato)strontium]
monohydrate]
;
loop_
    _publ_author_name
    _publ_author_address
    'Song, Wen-Dong'
;
College of Science
Guangdong Ocean University
Zhanjiang 524088
People's Republic of China
;
    'Wang, Hao'
;
College of Food Science and Technology
Guangdong Ocean University
Zhanjiang 524088
People's Republic of China
;
    'Liu, Juan-Hua'
;
College of Food Science and Technology
Guangdong Ocean University
Zhanjiang 524088
People's Republic of China
;
    'Ma, Xiao-Tian'
;
College of Food Science and Technology
Guangdong Ocean University
Zhanjiang 524088
People's Republic of China
;
    'Ng, Seik Weng'
;
Department of Chemistry
University of Malaya
50603 Kuala Lumpur
Malaysia
;
_publ_section_synopsis     .
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[[diaqua(μ₄-1H-benzimidazole-5,6-dicarboxylato)strontium]
monohydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C9 H8 N2 O6 Sr, H2 O'
_chemical_formula_sum     'C9 H10 N2 O7 Sr'
_chemical_formula_iupac     '[Sr (C9 H4 N2 O4) (H2 O)2], H2 O'
_chemical_formula_weight     345.81
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     6.9090(10)
_cell_length_b     7.0930(10)
_cell_length_c     13.037(2)
_cell_angle_alpha     80.860(5)
_cell_angle_beta     83.974(5)
_cell_angle_gamma     71.795(4)
_cell_volume     598.2(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     5129
_cell_measurement_theta_min     3.1
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     293(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     Colorless
_exptl_crystal_size_max     0.31
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.920
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     344
_exptl_absorpt_coefficient_mu     4.540
_exptl_absorpt_correction_type     Multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.3335
_exptl_absorpt_correction_T_max     0.4638
_diffrn_ambient_temperature     293(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 diffractometer'
_diffrn_measurement_method     'ω scan'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5799
_diffrn_reflns_av_R_equivalents     0.0750
_diffrn_reflns_av_sigmaI/netI     0.1013
_diffrn_reflns_theta_min     3.05
_diffrn_reflns_theta_max     27.46
_diffrn_reflns_theta_full     27.46
_diffrn_measured_fraction_theta_max     0.989
_diffrn_measured_fraction_theta_full     0.989
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_reflns_number_total     2695
_reflns_number_gt     2339
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0821
_refine_ls_R_factor_gt     0.0761
_refine_ls_wR_factor_gt     0.2043
_refine_ls_wR_factor_ref     0.2138
_refine_ls_goodness_of_fit_ref     1.047
_refine_ls_restrained_S_all     1.047
_refine_ls_number_reflns     2695
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.1352P)²+1.3937P] 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     0.001
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     2.691
_refine_diff_density_min     -2.117
_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'
    'Sr' 'Sr' -1.5307 3.2498
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction     'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
              'OLEX (Dolomanov et al.,  2003) and X-SEED (Barbour, 2001)'
_computing_publication_material     'publCIF (Westrip, 2009)'
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
    Sr Sr1 0.25457(8) 0.25734(8) 0.46107(4) 0.0207(3) Uani d . 1 . .
    O O1 0.4011(8) 0.3453(8) 0.6171(5) 0.0353(13) Uani d . 1 . .
    O O2 0.1154(7) 0.5758(7) 0.5744(4) 0.0261(10) Uani d . 1 . .
    O O3 0.3642(7) 0.8869(7) 0.5721(4) 0.0268(10) Uani d . 1 . .
    O O4 0.0729(8) 1.0928(8) 0.6225(5) 0.0401(14) Uani d . 1 . .
    O O1w 0.2542(8) 0.5682(8) 0.3316(4) 0.0327(12) Uani d . 1 . .
    H H11 0.3596 0.6002 0.3370 0.049 Uiso d R 1 . .
    H H12 0.1502 0.6631 0.3443 0.049 Uiso d R 1 . .
    O O2w 0.2942(10) 0.0310(10) 0.3189(6) 0.0502(17) Uani d . 1 . .
    H H21 0.3087 0.0953 0.2602 0.075 Uiso d R 1 . .
    H H22 0.1896 -0.0064 0.3213 0.075 Uiso d R 1 . .
    O O3w 0.3469(12) 0.0350(11) 1.0913(6) 0.0594(19) Uani d . 1 . .
    H H3w1 0.3165 0.1485 1.0555 0.089 Uiso d R 1 . .
    H H3w2 0.4687 -0.0248 1.0740 0.089 Uiso d R 1 . .
    N N1 0.2543(11) 0.4413(11) 1.0195(5) 0.0378(16) Uani d . 1 . .
    N N2 0.1892(12) 0.7679(11) 1.0241(5) 0.0387(16) Uani d . 1 . .
    H H2N 0.1640 0.8830 1.0480 0.046 Uiso calc R 1 . .
    C C1 0.2549(10) 0.4986(9) 0.6338(5) 0.0198(12) Uani d . 1 . .
    C C2 0.2500(9) 0.5836(9) 0.7336(5) 0.0192(12) Uani d . 1 . .
    C C3 0.2665(11) 0.4524(10) 0.8249(6) 0.0254(14) Uani d . 1 . .
    H H3 0.2916 0.3160 0.8239 0.031 Uiso calc R 1 . .
    C C4 0.2448(11) 0.5298(11) 0.9184(6) 0.0281(15) Uani d . 1 . .
    C C5 0.2019(11) 0.7366(11) 0.9214(6) 0.0276(14) Uani d . 1 . .
    C C6 0.1836(11) 0.8687(10) 0.8295(6) 0.0267(14) Uani d . 1 . .
    H H6 0.1550 1.0055 0.8308 0.032 Uiso calc R 1 . .
    C C7 0.2086(9) 0.7926(9) 0.7361(5) 0.0190(12) Uani d . 1 . .
    C C8 0.2165(9) 0.9307(9) 0.6363(5) 0.0216(13) Uani d . 1 . .
    C C10 0.2225(14) 0.5909(14) 1.0781(6) 0.042(2) Uani d . 1 . .
    H H10 0.2243 0.5692 1.1503 0.051 Uiso calc R 1 . .
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
    Sr1 O1 . 2.604(5) yes
    Sr1 O2 . 2.760(5) yes
    Sr1 O2 2_566 2.516(5) yes
    Sr1 O3 1_545 2.711(5) yes
    Sr1 O3 2_666 2.528(5) yes
    Sr1 O4 1_545 2.635(6) yes
    Sr1 O1w . 2.554(5) yes
    Sr1 O2w . 2.579(6) yes
    O1 C1 . 1.262(8) ?
    O2 C1 . 1.233(8) ?
    O2 Sr1 2_566 2.516(5) ?
    O3 C8 . 1.242(8) ?
    O3 Sr1 2_666 2.528(5) ?
    O3 Sr1 1_565 2.711(5) ?
    O4 C8 . 1.264(8) ?
    O4 Sr1 1_565 2.635(6) ?
    O1w H11 . 0.8400 ?
    O1w H12 . 0.8400 ?
    O2w H21 . 0.8400 ?
    O2w H22 . 0.8400 ?
    O3w H3w1 . 0.8400 ?
    O3w H3w2 . 0.8400 ?
    N1 C10 . 1.354(11) ?
    N1 C4 . 1.366(9) ?
    N2 C10 . 1.302(11) ?
    N2 C5 . 1.381(9) ?
    N2 H2N . 0.8800 ?
    C1 C2 . 1.511(9) ?
    C2 C3 . 1.382(10) ?
    C2 C7 . 1.424(8) ?
    C3 C4 . 1.390(10) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.409(9) ?
    C5 C6 . 1.390(10) ?
    C6 C7 . 1.383(9) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.506(9) ?
    C10 H10 . 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 Sr1 O3 2_566 2_666 159.81(17) ?
    O2 Sr1 O1w 2_566 . 75.51(17) ?
    O3 Sr1 O1w 2_666 . 90.53(16) ?
    O2 Sr1 O2w 2_566 . 90.93(18) ?
    O3 Sr1 O2w 2_666 . 75.39(19) ?
    O1w Sr1 O2w . . 94.2(2) ?
    O2 Sr1 O1 2_566 . 118.96(15) ?
    O3 Sr1 O1 2_666 . 77.00(17) ?
    O1w Sr1 O1 . . 98.63(19) ?
    O2w Sr1 O1 . . 149.54(18) ?
    O2 Sr1 O4 2_566 1_545 78.71(17) ?
    O3 Sr1 O4 2_666 1_545 118.75(16) ?
    O1w Sr1 O4 . 1_545 148.09(16) ?
    O2w Sr1 O4 . 1_545 104.7(2) ?
    O1 Sr1 O4 . 1_545 77.8(2) ?
    O2 Sr1 O3 2_566 1_545 118.90(16) ?
    O3 Sr1 O3 2_666 1_545 73.35(17) ?
    O1w Sr1 O3 . 1_545 163.41(16) ?
    O2w Sr1 O3 . 1_545 78.2(2) ?
    O1 Sr1 O3 . 1_545 81.86(17) ?
    O4 Sr1 O3 1_545 1_545 48.37(14) ?
    O2 Sr1 O2 2_566 . 72.84(17) ?
    O3 Sr1 O2 2_666 . 117.87(16) ?
    O1w Sr1 O2 . . 74.33(16) ?
    O2w Sr1 O2 . . 161.91(19) ?
    O1 Sr1 O2 . . 48.13(14) ?
    O4 Sr1 O2 1_545 . 80.35(17) ?
    O3 Sr1 O2 1_545 . 116.38(15) ?
    O1 Sr1 C8 . 1_545 76.73(18) ?
    C1 O1 Sr1 . . 97.5(4) ?
    C1 O2 Sr1 . 2_566 152.2(5) ?
    C1 O2 Sr1 . . 90.8(4) ?
    Sr1 O2 Sr1 2_566 . 107.16(17) ?
    C8 O3 Sr1 . 2_666 148.1(5) ?
    C8 O3 Sr1 . 1_565 92.8(4) ?
    Sr1 O3 Sr1 2_666 1_565 106.65(17) ?
    C8 O4 Sr1 . 1_565 95.9(4) ?
    Sr1 O1w H11 . . 109.5 ?
    Sr1 O1w H12 . . 109.5 ?
    H11 O1w H12 . . 109.5 ?
    Sr1 O2w H21 . . 109.5 ?
    Sr1 O2w H22 . . 109.5 ?
    H21 O2w H22 . . 109.5 ?
    H3w1 O3w H3w2 . . 107.1 ?
    C10 N1 C4 . . 106.1(7) ?
    C10 N2 C5 . . 105.4(7) ?
    C10 N2 H2N . . 127.3 ?
    C5 N2 H2N . . 127.3 ?
    O2 C1 O1 . . 122.9(6) ?
    O2 C1 C2 . . 119.6(6) ?
    O1 C1 C2 . . 117.4(6) ?
    C3 C2 C7 . . 120.5(6) ?
    C3 C2 C1 . . 117.0(5) ?
    C7 C2 C1 . . 122.2(6) ?
    C2 C3 C4 . . 118.1(6) ?
    C2 C3 H3 . . 120.9 ?
    C4 C3 H3 . . 120.9 ?
    N1 C4 C3 . . 132.1(7) ?
    N1 C4 C5 . . 106.2(6) ?
    C3 C4 C5 . . 121.7(7) ?
    N2 C5 C6 . . 131.4(7) ?
    N2 C5 C4 . . 108.4(6) ?
    C6 C5 C4 . . 120.1(7) ?
    C7 C6 C5 . . 118.6(6) ?
    C7 C6 H6 . . 120.7 ?
    C5 C6 H6 . . 120.7 ?
    C6 C7 C2 . . 121.0(6) ?
    C6 C7 C8 . . 118.7(5) ?
    C2 C7 C8 . . 119.9(6) ?
    O3 C8 O4 . . 122.0(7) ?
    O3 C8 C7 . . 120.0(5) ?
    O4 C8 C7 . . 117.9(6) ?
    N2 C10 N1 . . 113.9(7) ?
    N2 C10 H10 . . 123.0 ?
    N1 C10 H10 . . 123.0 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O2 Sr1 O1 C1 2_566 . . . -13.7(5) ?
    O3 Sr1 O1 C1 2_666 . . . 153.0(5) ?
    O1w Sr1 O1 C1 . . . . 64.5(5) ?
    O2w Sr1 O1 C1 . . . . 178.4(4) ?
    O4 Sr1 O1 C1 1_545 . . . -83.2(4) ?
    O3 Sr1 O1 C1 1_545 . . . -132.3(5) ?
    O2 Sr1 O1 C1 . . . . 4.7(4) ?
    O2 Sr1 O2 C1 2_566 . . . 158.5(5) ?
    O3 Sr1 O2 C1 2_666 . . . -40.1(4) ?
    O1w Sr1 O2 C1 . . . . -122.2(4) ?
    O2w Sr1 O2 C1 . . . . -174.5(6) ?
    O1 Sr1 O2 C1 . . . . -4.8(4) ?
    O4 Sr1 O2 C1 1_545 . . . 77.4(4) ?
    O3 Sr1 O2 C1 1_545 . . . 44.2(4) ?
    O2 Sr1 O2 Sr1 2_566 . . 2_566 0.0 ?
    O3 Sr1 O2 Sr1 2_666 . . 2_566 161.42(17) ?
    O1w Sr1 O2 Sr1 . . . 2_566 79.3(2) ?
    O2w Sr1 O2 Sr1 . . . 2_566 27.0(7) ?
    O1 Sr1 O2 Sr1 . . . 2_566 -163.2(3) ?
    O4 Sr1 O2 Sr1 1_545 . . 2_566 -81.1(2) ?
    O3 Sr1 O2 Sr1 1_545 . . 2_566 -114.29(18) ?
    Sr1 O2 C1 O1 2_566 . . . 139.9(8) ?
    Sr1 O2 C1 O1 . . . . 8.8(7) ?
    Sr1 O2 C1 C2 2_566 . . . -37.6(12) ?
    Sr1 O2 C1 C2 . . . . -168.8(5) ?
    Sr1 O1 C1 O2 . . . . -9.4(8) ?
    Sr1 O1 C1 C2 . . . . 168.3(5) ?
    O2 C1 C2 C3 . . . . 125.8(7) ?
    O1 C1 C2 C3 . . . . -51.9(9) ?
    O2 C1 C2 C7 . . . . -47.7(9) ?
    O1 C1 C2 C7 . . . . 134.6(7) ?
    C7 C2 C3 C4 . . . . -0.9(9) ?
    C1 C2 C3 C4 . . . . -174.6(6) ?
    C10 N1 C4 C3 . . . . 179.6(8) ?
    C10 N1 C4 C5 . . . . -1.3(9) ?
    C2 C3 C4 N1 . . . . -179.4(8) ?
    C2 C3 C4 C5 . . . . 1.6(10) ?
    C10 N2 C5 C6 . . . . -178.7(9) ?
    C10 N2 C5 C4 . . . . 0.0(9) ?
    N1 C4 C5 N2 . . . . 0.8(9) ?
    C3 C4 C5 N2 . . . . -180.0(7) ?
    N1 C4 C5 C6 . . . . 179.7(7) ?
    C3 C4 C5 C6 . . . . -1.1(11) ?
    N2 C5 C6 C7 . . . . 178.5(8) ?
    C4 C5 C6 C7 . . . . -0.1(11) ?
    C5 C6 C7 C2 . . . . 0.7(10) ?
    C5 C6 C7 C8 . . . . -172.0(6) ?
    C3 C2 C7 C6 . . . . -0.2(9) ?
    C1 C2 C7 C6 . . . . 173.1(6) ?
    C3 C2 C7 C8 . . . . 172.4(6) ?
    C1 C2 C7 C8 . . . . -14.3(9) ?
    Sr1 O3 C8 O4 2_666 . . . 138.1(7) ?
    Sr1 O3 C8 O4 1_565 . . . 9.6(7) ?
    Sr1 O3 C8 C7 2_666 . . . -39.6(12) ?
    Sr1 O3 C8 C7 1_565 . . . -168.1(5) ?
    Sr1 O4 C8 O3 1_565 . . . -9.9(7) ?
    Sr1 O4 C8 C7 1_565 . . . 167.8(5) ?
    C6 C7 C8 O3 . . . . 125.0(7) ?
    C2 C7 C8 O3 . . . . -47.8(9) ?
    C6 C7 C8 O4 . . . . -52.8(9) ?
    C2 C7 C8 O4 . . . . 134.4(7) ?
    C5 N2 C10 N1 . . . . -0.9(10) ?
    C4 N1 C10 N2 . . . . 1.4(10) ?
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
    O1w H11 O1 2_666 0.84 1.98 2.810(10)
                                       167 yes
    O1w H12 O4 2_576 0.84 2.00 2.830(10)
                                       173 yes
    O2w H21 O3w 1_554 0.84 2.28 2.950(10)
                                        136 yes
    O2w H22 O4 2_566 0.84 2.12 2.930(10)
                                       162 yes
    O3w H3w1 N1 . 0.84 1.97 2.780(10)
                                    160 yes
    O3w H3w2 O3w 2_657 0.84 2.39 3.01(2) 132 yes
    N2 H2n O3w 1_565 0.88 2.07 2.750(10)
                                       134 yes
