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#$Date: 2016-03-26 19:32:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180439 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/08/7210851.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7210851
loop_
_publ_author_name
'Liu, Lu'
'Huang, Chao'
'Wang, Zhengchuang'
'Wu, Dongqing'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Entangled Zn(ii)/Cd(ii) coordination complexes based on a flexible
 bis(methylbenzimidazole) ligand and different dicarboxylates
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              7095
_journal_paper_doi               10.1039/c3ce40823j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C32 H34 N4 O4 Zn, H2 O'
_chemical_formula_sum            'C32 H36 N4 O5 Zn'
_chemical_formula_weight         622.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 116.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2171(18)
_cell_length_b                   10.278(2)
_cell_length_c                   17.086(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1445.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11679
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.8408
_exptl_absorpt_correction_T_min  0.8408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3461
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+1.0736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                3025
_reflns_number_total             3461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40823j.txt
_cod_data_source_block           complex3
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7210851
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 1.0000 1.06307(4) 0.7500 0.03147(14) Uani 1 2 d S
O1 O 0.7916(2) 1.15099(17) 0.71355(12) 0.0396(4) Uani 1 1 d .
O2 O 0.8738(3) 1.2926(2) 0.64455(14) 0.0517(5) Uani 1 1 d .
O3 O 1.0000 0.4549(4) 0.2500 0.0805(11) Uani 1 2 d SU
H3WA H 1.0215 0.5242 0.2887 0.121 Uiso 1 1 calc R
N1 N 0.9891(3) 0.93860(19) 0.65407(13) 0.0308(5) Uani 1 1 d .
N2 N 1.0877(3) 0.8091(2) 0.58492(14) 0.0335(5) Uani 1 1 d .
C1 C 1.0184(4) 0.5182(3) 0.5467(2) 0.0513(8) Uani 1 1 d .
H1A H 0.9355 0.5780 0.5449 0.062 Uiso 1 1 calc R
H1B H 1.0122 0.4405 0.5772 0.062 Uiso 1 1 calc R
C2 C 1.1842(4) 0.5807(3) 0.5986(2) 0.0512(8) Uani 1 1 d .
H2A H 1.2653 0.5276 0.5922 0.061 Uiso 1 1 calc R
H2B H 1.2093 0.5809 0.6601 0.061 Uiso 1 1 calc R
C3 C 1.1971(4) 0.7188(3) 0.5711(2) 0.0418(7) Uani 1 1 d .
H3A H 1.3081 0.7488 0.6042 0.050 Uiso 1 1 calc R
H3B H 1.1720 0.7192 0.5095 0.050 Uiso 1 1 calc R
C4 C 0.9379(3) 0.8532(2) 0.52202(16) 0.0321(5) Uani 1 1 d .
C5 C 0.8553(4) 0.8323(3) 0.43170(17) 0.0393(6) Uani 1 1 d .
H5 H 0.8983 0.7804 0.4026 0.047 Uiso 1 1 calc R
C6 C 0.7069(4) 0.8925(3) 0.38799(18) 0.0452(7) Uani 1 1 d .
H6 H 0.6486 0.8818 0.3277 0.054 Uiso 1 1 calc R
C7 C 0.6417(4) 0.9693(3) 0.43173(19) 0.0456(7) Uani 1 1 d .
H7 H 0.5393 1.0060 0.4002 0.055 Uiso 1 1 calc R
C8 C 0.7255(3) 0.9922(3) 0.52090(18) 0.0387(6) Uani 1 1 d .
H8 H 0.6827 1.0451 0.5496 0.046 Uiso 1 1 calc R
C9 C 0.8770(3) 0.9326(2) 0.56615(16) 0.0301(5) Uani 1 1 d .
C10 C 1.1117(3) 0.8630(2) 0.66257(16) 0.0334(6) Uani 1 1 d .
C11 C 1.2600(4) 0.8408(3) 0.74592(19) 0.0489(8) Uani 1 1 d .
H11A H 1.3058 0.9230 0.7720 0.073 Uiso 1 1 calc R
H11B H 1.3378 0.7929 0.7344 0.073 Uiso 1 1 calc R
H11C H 1.2325 0.7921 0.7853 0.073 Uiso 1 1 calc R
C12 C 0.7785(3) 1.2575(2) 0.67192(16) 0.0339(6) Uani 1 1 d .
C13 C 0.6348(4) 1.3426(3) 0.65961(19) 0.0433(7) Uani 1 1 d .
H13A H 0.5493 1.2871 0.6592 0.052 Uiso 1 1 calc R
H13B H 0.6684 1.4003 0.7097 0.052 Uiso 1 1 calc R
C14 C 0.5652(3) 1.4242(3) 0.57702(19) 0.0392(6) Uani 1 1 d .
C15 C 0.4530(4) 1.3737(3) 0.4987(2) 0.0523(8) Uani 1 1 d .
H15 H 0.4196 1.2879 0.4966 0.063 Uiso 1 1 calc R
C16 C 0.6120(4) 1.5519(3) 0.5776(2) 0.0506(8) Uani 1 1 d .
H16 H 0.6881 1.5888 0.6296 0.061 Uiso 1 1 calc R
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O1 124.90(11) 2_756 .
O1 Zn1 N1 103.38(8) 2_756 .
O1 Zn1 N1 110.31(8) . .
O1 Zn1 N1 110.31(8) 2_756 2_756
O1 Zn1 N1 103.38(8) . 2_756
N1 Zn1 N1 102.59(12) . 2_756
C12 O1 Zn1 113.94(17) . .
C10 N1 C9 106.0(2) . .
C10 N1 Zn1 123.18(17) . .
C9 N1 Zn1 129.66(17) . .
C10 N2 C4 106.9(2) . .
C10 N2 C3 126.4(2) . .
C4 N2 C3 126.7(2) . .
C2 C1 C1 114.0(3) . 3_766
C2 C1 H1A 108.8 . .
C1 C1 H1A 108.8 3_766 .
C2 C1 H1B 108.8 . .
C1 C1 H1B 108.8 3_766 .
H1A C1 H1B 107.7 . .
C1 C2 C3 114.4(3) . .
C1 C2 H2A 108.7 . .
C3 C2 H2A 108.7 . .
C1 C2 H2B 108.7 . .
C3 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
N2 C3 C2 112.7(2) . .
N2 C3 H3A 109.0 . .
C2 C3 H3A 109.0 . .
N2 C3 H3B 109.0 . .
C2 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
N2 C4 C9 106.0(2) . .
N2 C4 C5 131.5(2) . .
C9 C4 C5 122.5(3) . .
C6 C5 C4 116.4(3) . .
C6 C5 H5 121.8 . .
C4 C5 H5 121.8 . .
C5 C6 C7 121.8(3) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C8 C7 C6 121.6(3) . .
C8 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C7 C8 C9 117.3(3) . .
C7 C8 H8 121.3 . .
C9 C8 H8 121.3 . .
N1 C9 C4 109.1(2) . .
N1 C9 C8 130.6(2) . .
C4 C9 C8 120.3(2) . .
N1 C10 N2 112.0(2) . .
N1 C10 C11 124.6(2) . .
N2 C10 C11 123.3(2) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O2 C12 O1 124.1(3) . .
O2 C12 C13 120.6(2) . .
O1 C12 C13 115.3(2) . .
C14 C13 C12 115.2(2) . .
C14 C13 H13A 108.5 . .
C12 C13 H13A 108.5 . .
C14 C13 H13B 108.5 . .
C12 C13 H13B 108.5 . .
H13A C13 H13B 107.5 . .
C15 C14 C16 117.6(3) . .
C15 C14 C13 121.1(3) . .
C16 C14 C13 121.3(3) . .
C14 C15 C16 121.6(3) . 3_686
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 3_686 .
C14 C16 C15 120.9(3) . 3_686
C14 C16 H16 119.6 . .
C15 C16 H16 119.6 3_686 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9537(19) 2_756
Zn1 O1 1.9537(19) .
Zn1 N1 2.046(2) .
Zn1 N1 2.046(2) 2_756
O1 C12 1.281(3) .
O2 C12 1.220(3) .
O3 H3WA 0.9300 .
N1 C10 1.324(3) .
N1 C9 1.390(3) .
N2 C10 1.361(3) .
N2 C4 1.389(3) .
N2 C3 1.467(3) .
C1 C2 1.521(5) .
C1 C1 1.522(6) 3_766
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.517(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C9 1.389(3) .
C4 C5 1.396(3) .
C5 C6 1.376(4) .
C5 H5 0.9300 .
C6 C7 1.396(4) .
C6 H6 0.9300 .
C7 C8 1.384(4) .
C7 H7 0.9300 .
C8 C9 1.397(4) .
C8 H8 0.9300 .
C10 C11 1.482(4) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.521(4) .
C13 C14 1.514(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.372(4) .
C14 C16 1.380(4) .
C15 C16 1.393(4) 3_686
C15 H15 0.9300 .
C16 C15 1.393(4) 3_686
C16 H16 0.9300 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Zn1 O1 C12 34.64(15) 2_756 .
N1 Zn1 O1 C12 -89.35(18) . .
N1 Zn1 O1 C12 161.57(17) 2_756 .
O1 Zn1 N1 C10 46.7(2) 2_756 .
O1 Zn1 N1 C10 -177.60(19) . .
N1 Zn1 N1 C10 -68.01(19) 2_756 .
O1 Zn1 N1 C9 -119.1(2) 2_756 .
O1 Zn1 N1 C9 16.6(2) . .
N1 Zn1 N1 C9 126.2(2) 2_756 .
C1 C1 C2 C3 72.5(4) 3_766 .
C10 N2 C3 C2 78.4(3) . .
C4 N2 C3 C2 -99.7(3) . .
C1 C2 C3 N2 62.9(3) . .
C10 N2 C4 C9 -0.5(3) . .
C3 N2 C4 C9 177.9(2) . .
C10 N2 C4 C5 177.8(3) . .
C3 N2 C4 C5 -3.8(4) . .
N2 C4 C5 C6 -179.4(3) . .
C9 C4 C5 C6 -1.4(4) . .
C4 C5 C6 C7 -0.7(4) . .
C5 C6 C7 C8 2.2(5) . .
C6 C7 C8 C9 -1.6(4) . .
C10 N1 C9 C4 -1.3(3) . .
Zn1 N1 C9 C4 166.43(17) . .
C10 N1 C9 C8 179.5(3) . .
Zn1 N1 C9 C8 -12.9(4) . .
N2 C4 C9 N1 1.1(3) . .
C5 C4 C9 N1 -177.4(2) . .
N2 C4 C9 C8 -179.5(2) . .
C5 C4 C9 C8 2.0(4) . .
C7 C8 C9 N1 178.8(3) . .
C7 C8 C9 C4 -0.4(4) . .
C9 N1 C10 N2 1.0(3) . .
Zn1 N1 C10 N2 -167.73(16) . .
C9 N1 C10 C11 179.7(3) . .
Zn1 N1 C10 C11 11.0(4) . .
C4 N2 C10 N1 -0.3(3) . .
C3 N2 C10 N1 -178.7(2) . .
C4 N2 C10 C11 -179.1(3) . .
C3 N2 C10 C11 2.5(4) . .
Zn1 O1 C12 O2 11.2(3) . .
Zn1 O1 C12 C13 -167.52(18) . .
O2 C12 C13 C14 31.9(4) . .
O1 C12 C13 C14 -149.3(2) . .
C12 C13 C14 C15 84.5(4) . .
C12 C13 C14 C16 -95.5(3) . .
C16 C14 C15 C16 -0.2(6) . 3_686
C13 C14 C15 C16 179.9(3) . 3_686
C15 C14 C16 C15 0.2(6) . 3_686
C13 C14 C16 C15 -179.9(3) . 3_686
