#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/06/2210621.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2210621
loop_
_publ_author_name
'Zhe An'
'Rong-Shun Wang'
_publ_section_title
;catena-Poly[[bis[bis(1H-benzimidazole-κN³)zinc(II)]-μ₄-benzene-1,2,4,5-tetracarboxylato]
 monohydrate]
;
_journal_coeditor_code           HB2127
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2493
_journal_page_last               m2495
_journal_paper_doi               10.1107/S160053680603515X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn2 (C10 H2 O8) (C7 H6 N2)4], H2 O'
_chemical_formula_moiety         'C38 H26 N8 O8 Zn2, H2 O'
_chemical_formula_sum            'C38 H28 N8 O9 Zn2'
_chemical_formula_weight         871.42
_chemical_name_systematic
;
catena-poly[[bis[bis(1H-benzimidazole-\kN³)zinc(II)]-μ₄-
benzene-1,2,4,5-tetracarboxylato] monohydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 90.288(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.848(8)
_cell_length_b                   11.057(5)
_cell_length_c                   14.806(6)
_cell_measurement_reflns_used    10890
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.86
_cell_volume                     3577(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10890
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+2.1651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                3911
_reflns_number_total             4355
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2127.cif
_cod_data_source_block           I
_cod_original_cell_volume        3577(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210621
_cod_database_fobs_code          2210621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Zn Zn1 0.399878(7) 0.197417(14) 0.246520(10) 0.02117(6) Uani d . 1
C C1 0.41583(7) -0.07719(13) 0.26650(10) 0.0262(3) Uani d . 1
C C2 0.39901(9) -0.09311(17) 0.35638(12) 0.0381(4) Uani d . 1
H H2A 0.3901 -0.0276 0.3935 0.046 Uiso calc R 1
C C3 0.39612(11) -0.21046(19) 0.38785(15) 0.0513(5) Uani d . 1
H H3A 0.3854 -0.2247 0.4476 0.062 Uiso calc R 1
C C4 0.40910(12) -0.30870(18) 0.33105(17) 0.0549(6) Uani d . 1
H H4A 0.4062 -0.3866 0.3543 0.066 Uiso calc R 1
C C5 0.42588(10) -0.29412(15) 0.24251(15) 0.0437(5) Uani d . 1
H H5A 0.4343 -0.3599 0.2055 0.052 Uiso calc R 1
C C6 0.42964(7) -0.17545(14) 0.21100(12) 0.0297(3) Uani d . 1
C C7 0.44160(7) -0.00630(14) 0.13624(10) 0.0291(3) Uani d . 1
H H7A 0.4502 0.0469 0.0893 0.035 Uiso calc R 1
C C8 0.28554(7) 0.28454(15) 0.34248(11) 0.0283(3) Uani d . 1
C C9 0.30566(8) 0.40068(16) 0.36243(12) 0.0359(4) Uani d . 1
H H9A 0.3427 0.4298 0.3408 0.043 Uiso calc R 1
C C10 0.26820(10) 0.4711(2) 0.41576(14) 0.0474(5) Uani d . 1
H H10A 0.2803 0.5493 0.4306 0.057 Uiso calc R 1
C C11 0.21223(10) 0.4268(2) 0.44796(14) 0.0512(5) Uani d . 1
H H11A 0.1881 0.4766 0.4837 0.061 Uiso calc R 1
C C12 0.19208(9) 0.3124(2) 0.42849(13) 0.0458(5) Uani d . 1
H H12A 0.1552 0.2833 0.4507 0.055 Uiso calc R 1
C C13 0.22941(7) 0.24183(18) 0.37389(11) 0.0347(4) Uani d . 1
C C14 0.27538(8) 0.10072(16) 0.29508(12) 0.0357(4) Uani d . 1
H H14A 0.2829 0.0269 0.2672 0.043 Uiso calc R 1
C C15 0.53989(6) 0.28234(13) 0.09368(9) 0.0215(3) Uani d . 1
C C16 0.51575(6) 0.39205(12) 0.04411(9) 0.0193(3) Uani d . 1
C C17 0.45781(6) 0.44254(12) 0.05698(9) 0.0199(3) Uani d . 1
C C18 0.41015(6) 0.38366(13) 0.11610(9) 0.0220(3) Uani d . 1
C C19 0.44305(6) 0.54984(12) 0.01292(9) 0.0216(3) Uani d . 1
H H19A 0.4046 0.5838 0.0218 0.026 Uiso calc R 1
N N1 0.42350(6) 0.02881(11) 0.21688(8) 0.0261(3) Uani d . 1
N N2 0.44627(6) -0.12634(12) 0.12898(9) 0.0315(3) Uani d . 1
H H2B 0.4576 -0.1658 0.0819 0.038 Uiso calc R 1
N N3 0.31392(6) 0.19282(12) 0.29319(9) 0.0293(3) Uani d . 1
N N4 0.22446(7) 0.12502(15) 0.34136(10) 0.0398(3) Uani d . 1
H H4B 0.1941 0.0767 0.3494 0.048 Uiso calc R 1
O O1 0.55202(5) 0.30165(10) 0.17605(7) 0.0298(2) Uani d . 1
O O2 0.55052(6) 0.18816(10) 0.05167(8) 0.0362(3) Uani d . 1
O O3 0.41761(5) 0.27092(9) 0.12948(7) 0.0250(2) Uani d . 1
O O4 0.36790(6) 0.44538(11) 0.14671(9) 0.0413(3) Uani d . 1
O O1W 0.2567(4) 0.3070(7) 0.0931(6) 0.177(3) Uani d P 0.50
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Zn1 O3 2_655 . 99.69(5)
O1 Zn1 N1 2_655 . 123.39(6)
O3 Zn1 N1 . . 98.14(5)
O1 Zn1 N3 2_655 . 108.55(5)
O3 Zn1 N3 . . 120.41(5)
N1 Zn1 N3 . . 107.31(5)
N1 C1 C2 . . 129.99(15)
N1 C1 C6 . . 108.49(14)
C2 C1 C6 . . 121.51(15)
C3 C2 C1 . . 117.00(18)
C3 C2 H2A . . 121.5
C1 C2 H2A . . 121.5
C2 C3 C4 . . 121.0(2)
C2 C3 H3A . . 119.5
C4 C3 H3A . . 119.5
C5 C4 C3 . . 122.49(17)
C5 C4 H4A . . 118.8
C3 C4 H4A . . 118.8
C4 C5 C6 . . 116.51(18)
C4 C5 H5A . . 121.7
C6 C5 H5A . . 121.7
N2 C6 C5 . . 132.86(17)
N2 C6 C1 . . 105.68(14)
C5 C6 C1 . . 121.45(17)
N1 C7 N2 . . 112.89(14)
N1 C7 H7A . . 123.6
N2 C7 H7A . . 123.6
C9 C8 C13 . . 121.32(16)
C9 C8 N3 . . 129.92(15)
C13 C8 N3 . . 108.75(15)
C10 C9 C8 . . 117.08(17)
C10 C9 H9A . . 121.5
C8 C9 H9A . . 121.5
C9 C10 C11 . . 121.2(2)
C9 C10 H10A . . 119.4
C11 C10 H10A . . 119.4
C12 C11 C10 . . 122.07(18)
C12 C11 H11A . . 119.0
C10 C11 H11A . . 119.0
C11 C12 C13 . . 116.87(18)
C11 C12 H12A . . 121.6
C13 C12 H12A . . 121.6
N4 C13 C12 . . 132.98(17)
N4 C13 C8 . . 105.51(15)
C12 C13 C8 . . 121.48(18)
N3 C14 N4 . . 112.82(16)
N3 C14 H14A . . 123.6
N4 C14 H14A . . 123.6
O2 C15 O1 . . 126.06(13)
O2 C15 C16 . . 119.87(13)
O1 C15 C16 . . 113.80(12)
C19 C16 C17 5_665 . 119.11(12)
C19 C16 C15 5_665 . 116.05(12)
C17 C16 C15 . . 124.65(12)
C19 C17 C16 . . 119.00(12)
C19 C17 C18 . . 118.70(12)
C16 C17 C18 . . 122.29(12)
O4 C18 O3 . . 125.38(13)
O4 C18 C17 . . 119.52(13)
O3 C18 C17 . . 115.10(12)
C17 C19 C16 . 5_665 121.89(13)
C17 C19 H19A . . 119.1
C16 C19 H19A 5_665 . 119.1
C7 N1 C1 . . 105.50(13)
C7 N1 Zn1 . . 123.83(11)
C1 N1 Zn1 . . 129.89(10)
C7 N2 C6 . . 107.43(13)
C7 N2 H2B . . 126.3
C6 N2 H2B . . 126.3
C14 N3 C8 . . 105.30(14)
C14 N3 Zn1 . . 128.66(12)
C8 N3 Zn1 . . 125.51(10)
C14 N4 C13 . . 107.60(14)
C14 N4 H4B . . 126.2
C13 N4 H4B . . 126.2
C15 O1 Zn1 . 2_655 125.59(10)
C18 O3 Zn1 . . 121.31(9)
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
Zn1 O1 2_655 1.9325(11) y
Zn1 O3 . 1.9545(11) y
Zn1 N1 . 1.9842(15) y
Zn1 N3 . 2.0049(14) y
C1 N1 . 1.3939(19) ?
C1 C2 . 1.393(2) ?
C1 C6 . 1.396(2) ?
C2 C3 . 1.380(3) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.403(3) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.372(3) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.395(2) ?
C5 H5A . 0.9300 ?
C6 N2 . 1.381(2) ?
C7 N1 . 1.318(2) ?
C7 N2 . 1.336(2) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.389(2) ?
C8 C13 . 1.396(2) ?
C8 N3 . 1.397(2) ?
C9 C10 . 1.381(3) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.403(3) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.369(3) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.391(3) ?
C12 H12A . 0.9300 ?
C13 N4 . 1.382(3) ?
C14 N3 . 1.322(2) ?
C14 N4 . 1.337(2) ?
C14 H14A . 0.9300 ?
C15 O2 . 1.2356(18) y
C15 O1 . 1.2648(19) y
C15 C16 . 1.5115(19) ?
C16 C19 5_665 1.3941(19) ?
C16 C17 . 1.3974(19) ?
C17 C19 . 1.3911(19) ?
C17 C18 . 1.5112(19) ?
C18 O4 . 1.2358(18) y
C18 O3 . 1.2726(18) y
C19 C16 5_665 1.3941(19) ?
C19 H19A . 0.9300 ?
N2 H2B . 0.8600 ?
N4 H4B . 0.8600 ?
O1 Zn1 2_655 1.9325(11) ?
