#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/48/2234897.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_2234897
loop_
_publ_author_name
'Liu, Jia-Qin'
'Jiang, Zhen-Jü'
'Xu, Zhi-Hong'
'Zhang, Yan'
_publ_section_title
;
 Poly[chlorido[μ₄-2,2'-(2-methyl-1H-benzimidazol-3-ium-1,3-diyl)diacetato]zinc]
;
_journal_coeditor_code           BG2452
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m751
_journal_paper_doi               10.1107/S1600536812020077
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C12 H11 N2 O4) Cl]'
_chemical_formula_moiety         'C12 H11 Cl N2 O4 Zn'
_chemical_formula_sum            'C12 H11 Cl N2 O4 Zn'
_chemical_formula_weight         348.05
_chemical_name_systematic
;
Poly[chlorido[μ₄-2,2'-(2-methyl-1H-benzimidazol-3-ium-
1,3-diyl)diacetato]zinc]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.540(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1285(17)
_cell_length_b                   13.301(3)
_cell_length_c                   12.804(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.21
_cell_volume                     1214.0(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω 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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6072
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.508
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0265
_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/[σ²(Fo²)+(0.0438P)²+0.6356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                2327
_reflns_number_total             2640
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2452.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234897
_cod_database_fobs_code          2234897
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_symmetry_multiplicity
Zn Zn1 0.13104(3) 0.553340(17) 0.417142(17) 0.01203(10) Uani d . 1 1
Cl Cl1 0.29440(7) 0.65999(4) 0.31470(4) 0.01697(13) Uani d . 1 1
O O1 0.4360(2) 0.84000(11) 0.97522(12) 0.0181(3) Uani d . 1 1
O O2 0.2502(2) 0.91230(12) 1.09352(13) 0.0217(4) Uani d . 1 1
O O3 0.2669(2) 0.56544(13) 0.55787(12) 0.0241(4) Uani d . 1 1
O O4 0.0830(2) 0.49535(12) 0.67900(12) 0.0203(3) Uani d . 1 1
N N1 0.3143(2) 0.58092(13) 0.83280(13) 0.0122(3) Uani d . 1 1
N N2 0.2081(2) 0.67202(13) 0.96116(14) 0.0131(4) Uani d . 1 1
C C1 0.2938(3) 0.51606(15) 0.91696(16) 0.0123(4) Uani d . 1 1
C C2 0.3314(3) 0.41392(16) 0.92770(17) 0.0164(4) Uani d . 1 1
H H2A 0.3829 0.3755 0.8724 0.020 Uiso calc R 1 1
C C3 0.2899(3) 0.37134(16) 1.02313(18) 0.0190(5) Uani d . 1 1
H H3A 0.3135 0.3018 1.0338 0.023 Uiso calc R 1 1
C C4 0.2140(3) 0.42806(17) 1.10429(18) 0.0190(5) Uani d . 1 1
H H4A 0.1854 0.3957 1.1683 0.023 Uiso calc R 1 1
C C5 0.1792(3) 0.53041(16) 1.09412(16) 0.0157(4) Uani d . 1 1
H H5A 0.1280 0.5689 1.1495 0.019 Uiso calc R 1 1
C C6 0.2235(3) 0.57346(15) 0.99858(16) 0.0133(4) Uani d . 1 1
C C7 0.2610(3) 0.67345(15) 0.86146(16) 0.0128(4) Uani d . 1 1
C C8 0.2578(3) 0.75932(16) 0.78819(17) 0.0197(5) Uani d . 1 1
H H8A 0.2142 0.8196 0.8246 0.030 Uiso calc R 1 1
H H8B 0.1726 0.7443 0.7297 0.030 Uiso calc R 1 1
H H8C 0.3844 0.7709 0.7617 0.030 Uiso calc R 1 1
C C9 0.1487(3) 0.75902(15) 1.02331(17) 0.0159(4) Uani d . 1 1
H H9A 0.1187 0.7357 1.0946 0.019 Uiso calc R 1 1
H H9B 0.0321 0.7867 0.9920 0.019 Uiso calc R 1 1
C C10 0.2944(3) 0.84401(15) 1.03157(16) 0.0136(4) Uani d . 1 1
C C11 0.3852(3) 0.55606(16) 0.72945(16) 0.0142(4) Uani d . 1 1
H H11A 0.4637 0.4948 0.7348 0.017 Uiso calc R 1 1
H H11B 0.4662 0.6116 0.7051 0.017 Uiso calc R 1 1
C C12 0.2295(3) 0.53811(15) 0.64823(17) 0.0138(4) Uani d . 1 1
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'
Cl Cl 0.1484 0.1585 '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
O3 Zn1 O4 . 3_566 153.56(7)
O3 Zn1 O2 . 2_546 86.48(7)
O4 Zn1 O2 3_566 2_546 88.65(7)
O3 Zn1 O1 . 4_575 86.86(7)
O4 Zn1 O1 3_566 4_575 86.31(7)
O2 Zn1 O1 2_546 4_575 154.17(6)
O3 Zn1 Cl1 . . 102.68(5)
O4 Zn1 Cl1 3_566 . 103.50(5)
O2 Zn1 Cl1 2_546 . 108.55(5)
O1 Zn1 Cl1 4_575 . 97.25(5)
C10 O1 Zn1 . 4_676 135.18(14)
C10 O2 Zn1 . 2_556 120.91(14)
C12 O3 Zn1 . . 133.86(15)
C12 O4 Zn1 . 3_566 124.71(14)
C7 N1 C1 . . 109.00(17)
C7 N1 C11 . . 123.92(17)
C1 N1 C11 . . 127.07(18)
C7 N2 C6 . . 108.60(17)
C7 N2 C9 . . 126.32(18)
C6 N2 C9 . . 125.06(18)
N1 C1 C2 . . 131.4(2)
N1 C1 C6 . . 106.45(18)
C2 C1 C6 . . 122.14(19)
C3 C2 C1 . . 116.4(2)
C3 C2 H2A . . 121.8
C1 C2 H2A . . 121.8
C2 C3 C4 . . 121.6(2)
C2 C3 H3A . . 119.2
C4 C3 H3A . . 119.2
C5 C4 C3 . . 122.0(2)
C5 C4 H4A . . 119.0
C3 C4 H4A . . 119.0
C6 C5 C4 . . 116.4(2)
C6 C5 H5A . . 121.8
C4 C5 H5A . . 121.8
C5 C6 C1 . . 121.4(2)
C5 C6 N2 . . 132.0(2)
C1 C6 N2 . . 106.52(18)
N2 C7 N1 . . 109.40(18)
N2 C7 C8 . . 127.98(19)
N1 C7 C8 . . 122.58(19)
C7 C8 H8A . . 109.5
C7 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C7 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
N2 C9 C10 . . 114.73(17)
N2 C9 H9A . . 108.6
C10 C9 H9A . . 108.6
N2 C9 H9B . . 108.6
C10 C9 H9B . . 108.6
H9A C9 H9B . . 107.6
O1 C10 O2 . . 127.5(2)
O1 C10 C9 . . 118.58(18)
O2 C10 C9 . . 113.85(18)
N1 C11 C12 . . 113.33(17)
N1 C11 H11A . . 108.9
C12 C11 H11A . . 108.9
N1 C11 H11B . . 108.9
C12 C11 H11B . . 108.9
H11A C11 H11B . . 107.7
O3 C12 O4 . . 127.6(2)
O3 C12 C11 . . 115.17(19)
O4 C12 C11 . . 117.18(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O3 . 2.0440(17)
Zn1 O4 3_566 2.0559(16)
Zn1 O2 2_546 2.0632(16)
Zn1 O1 4_575 2.1256(15)
Zn1 Cl1 . 2.2622(6)
O1 C10 . 1.247(3)
O2 C10 . 1.248(3)
O3 C12 . 1.244(3)
O4 C12 . 1.256(3)
N1 C7 . 1.340(3)
N1 C1 . 1.389(3)
N1 C11 . 1.459(3)
N2 C7 . 1.335(3)
N2 C6 . 1.400(3)
N2 C9 . 1.469(3)
C1 C2 . 1.391(3)
C1 C6 . 1.392(3)
C2 C3 . 1.381(3)
C2 H2A . 0.9500
C3 C4 . 1.397(3)
C3 H3A . 0.9500
C4 C5 . 1.390(3)
C4 H4A . 0.9500
C5 C6 . 1.390(3)
C5 H5A . 0.9500
C7 C8 . 1.478(3)
C8 H8A . 0.9800
C8 H8B . 0.9800
C8 H8C . 0.9800
C9 C10 . 1.538(3)
C9 H9A . 0.9900
C9 H9B . 0.9900
C11 C12 . 1.532(3)
C11 H11A . 0.9900
C11 H11B . 0.9900
