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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/7/21/08/7210858.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_7210858
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                 117.59(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2122(18)
_cell_length_b                   10.310(2)
_cell_length_c                   17.092(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1438.8(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10240
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.8401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2682
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0647P)²+1.9246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                2408
_reflns_number_total             2682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40823j.txt
_cod_data_source_block           complex3-MeCN
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7210858
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 0.0000 0.43920(4) 0.2500 0.03370(11) Uani 1 2 d S
O1 O 0.2088(2) 0.35084(17) 0.28634(11) 0.0422(5) Uani 1 1 d .
O2 O 0.1294(2) 0.2165(2) 0.35963(12) 0.0589(6) Uani 1 1 d .
O3 O 1.0000 0.9621(13) 0.2500 0.370(5) Uani 1 2 d SDU
H2W H 0.9883 0.8906 0.2708 0.555 Uiso 0.50 1 d PRD
H1W H 0.9896 1.0320 0.2725 0.555 Uiso 0.50 1 d PRD
N1 N 0.0096(2) 0.56393(19) 0.34579(12) 0.0326(5) Uani 1 1 d .
N2 N -0.0898(2) 0.6917(2) 0.41428(12) 0.0340(6) Uani 1 1 d .
C1 C -0.2652(3) 0.6586(3) 0.25208(18) 0.0502(9) Uani 1 1 d .
H1A H -0.2431 0.7196 0.2165 0.075 Uiso 1 1 calc R
H1B H -0.3506 0.6918 0.2637 0.075 Uiso 1 1 calc R
H1C H -0.2992 0.5775 0.2213 0.075 Uiso 1 1 calc R
C2 C -0.1151(3) 0.6385(2) 0.33651(15) 0.0345(7) Uani 1 1 d .
C3 C 0.1230(3) 0.5701(2) 0.43460(14) 0.0318(6) Uani 1 1 d .
C4 C 0.2747(3) 0.5108(3) 0.47988(16) 0.0391(7) Uani 1 1 d .
H4 H 0.3176 0.4583 0.4514 0.047 Uiso 1 1 calc R
C5 C 0.3586(3) 0.5339(3) 0.56954(17) 0.0460(8) Uani 1 1 d .
H5 H 0.4617 0.4974 0.6021 0.055 Uiso 1 1 calc R
C6 C 0.2932(3) 0.6101(3) 0.61238(17) 0.0471(8) Uani 1 1 d U
H6 H 0.3538 0.6219 0.6730 0.056 Uiso 1 1 calc R
C7 C 0.1432(3) 0.6685(3) 0.56900(16) 0.0403(7) Uani 1 1 d U
H7 H 0.0991 0.7182 0.5982 0.048 Uiso 1 1 calc R
C8 C 0.0615(3) 0.6485(2) 0.47865(14) 0.0315(6) Uani 1 1 d .
C9 C -0.1996(3) 0.7821(2) 0.42766(17) 0.0412(7) Uani 1 1 d .
H9A H -0.1739 0.7815 0.4895 0.049 Uiso 1 1 calc R
H9B H -0.3118 0.7527 0.3936 0.049 Uiso 1 1 calc R
C10 C -0.1854(4) 0.9194(3) 0.4005(2) 0.0533(9) Uani 1 1 d .
H10A H -0.2667 0.9727 0.4062 0.064 Uiso 1 1 calc R
H10B H -0.2111 0.9191 0.3386 0.064 Uiso 1 1 calc R
C11 C -0.0186(4) 0.9814(3) 0.45321(18) 0.0528(9) Uani 1 1 d .
H11A H -0.0124 1.0586 0.4225 0.063 Uiso 1 1 calc R
H11B H 0.0648 0.9215 0.4559 0.063 Uiso 1 1 calc R
C12 C 0.2214(3) 0.2462(3) 0.32943(15) 0.0376(7) Uani 1 1 d .
C13 C 0.3608(3) 0.1574(3) 0.33991(17) 0.0498(8) Uani 1 1 d .
H13A H 0.3216 0.1001 0.2892 0.060 Uiso 1 1 calc R
H13B H 0.4477 0.2101 0.3395 0.060 Uiso 1 1 calc R
C14 C 0.4319(3) 0.0756(3) 0.42269(18) 0.0438(8) Uani 1 1 d .
C15 C 0.3799(4) -0.0495(3) 0.4238(2) 0.0574(10) Uani 1 1 d .
H15 H 0.2983 -0.0849 0.3720 0.069 Uiso 1 1 calc R
C16 C 0.5541(4) 0.1234(3) 0.5004(2) 0.0573(10) Uani 1 1 d .
H16 H 0.5931 0.2070 0.5018 0.069 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 124.34(11) 2 .
O1 Zn1 N1 102.62(8) 2 .
O1 Zn1 N1 111.52(7) . .
O1 Zn1 N1 111.52(7) 2 2
O1 Zn1 N1 102.62(8) . 2
N1 Zn1 N1 102.36(12) . 2
C12 O1 Zn1 112.94(17) . .
H1W O3 H2W 119.3 . .
H1W O3 H2W 119.3 . .
H2W O3 H2W 0.0 . .
H1W O3 H1W 0.0 . .
H2W O3 H1W 119.3 . .
H2W O3 H1W 119.3 . .
C2 N1 C3 106.0(2) . .
C2 N1 Zn1 123.51(14) . .
C3 N1 Zn1 129.28(16) . .
C2 N2 C8 107.5(2) . .
C2 N2 C9 126.28(18) . .
C8 N2 C9 126.2(2) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 N2 111.77(18) . .
N1 C2 C1 124.2(2) . .
N2 C2 C1 124.0(2) . .
C4 C3 N1 130.0(2) . .
C4 C3 C8 120.8(2) . .
N1 C3 C8 109.2(2) . .
C5 C4 C3 116.4(3) . .
C5 C4 H4 121.8 . .
C3 C4 H4 121.8 . .
C4 C5 C6 121.8(2) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C7 C6 C5 122.6(2) . .
C7 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
C6 C7 C8 115.4(3) . .
C6 C7 H7 122.3 . .
C8 C7 H7 122.3 . .
C7 C8 N2 131.5(2) . .
C7 C8 C3 122.9(2) . .
N2 C8 C3 105.56(19) . .
N2 C9 C10 112.4(3) . .
N2 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
N2 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C9 C10 C11 114.8(2) . .
C9 C10 H10A 108.6 . .
C11 C10 H10A 108.6 . .
C9 C10 H10B 108.6 . .
C11 C10 H10B 108.6 . .
H10A C10 H10B 107.5 . .
C10 C11 C11 113.8(4) . 3_576
C10 C11 H11A 108.8 . .
C11 C11 H11A 108.8 3_576 .
C10 C11 H11B 108.8 . .
C11 C11 H11B 108.8 3_576 .
H11A C11 H11B 107.7 . .
O2 C12 O1 124.0(3) . .
O2 C12 C13 121.0(2) . .
O1 C12 C13 114.9(3) . .
C14 C13 C12 115.0(3) . .
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 . .
C16 C14 C15 117.2(3) . .
C16 C14 C13 120.7(3) . .
C15 C14 C13 122.1(2) . .
C14 C15 C16 121.7(3) . 3_656
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 3_656 .
C14 C16 C15 121.2(3) . 3_656
C14 C16 H16 119.4 . .
C15 C16 H16 119.4 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9514(18) 2
Zn1 O1 1.9514(18) .
Zn1 N1 2.051(2) .
Zn1 N1 2.051(2) 2
O1 C12 1.281(3) .
O2 C12 1.217(4) .
O3 H1W 0.8433 .
O3 H2W 0.8463 .
O3 H2W 0.8463 .
O3 H1W 0.8433 .
N1 C2 1.329(3) .
N1 C3 1.390(3) .
N2 C2 1.355(3) .
N2 C8 1.390(3) .
N2 C9 1.469(3) .
C1 C2 1.479(3) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C3 C4 1.387(3) .
C3 C8 1.392(4) .
C4 C5 1.380(4) .
C4 H4 0.9300 .
C5 C6 1.387(4) .
C5 H5 0.9300 .
C6 C7 1.369(4) .
C6 H6 0.9300 .
C7 C8 1.385(3) .
C7 H7 0.9300 .
C9 C10 1.515(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.516(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C11 1.521(6) 3_576
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.519(4) .
C13 C14 1.511(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C16 1.374(4) .
C14 C15 1.378(4) .
C15 C16 1.379(4) 3_656
C15 H15 0.9300 .
C16 C15 1.379(4) 3_656
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 -35.82(14) 2 .
N1 Zn1 O1 C12 87.81(17) . .
N1 Zn1 O1 C12 -163.28(16) 2 .
O1 Zn1 N1 C2 -46.7(2) 2 .
O1 Zn1 N1 C2 178.1(2) . .
N1 Zn1 N1 C2 69.04(19) 2 .
O1 Zn1 N1 C3 118.6(2) 2 .
O1 Zn1 N1 C3 -16.6(2) . .
N1 Zn1 N1 C3 -125.6(2) 2 .
C3 N1 C2 N2 -0.6(3) . .
Zn1 N1 C2 N2 167.67(16) . .
C3 N1 C2 C1 -179.2(3) . .
Zn1 N1 C2 C1 -10.9(4) . .
C8 N2 C2 N1 -0.1(3) . .
C9 N2 C2 N1 177.9(2) . .
C8 N2 C2 C1 178.5(3) . .
C9 N2 C2 C1 -3.5(4) . .
C2 N1 C3 C4 -179.9(3) . .
Zn1 N1 C3 C4 12.8(4) . .
C2 N1 C3 C8 1.1(3) . .
Zn1 N1 C3 C8 -166.25(17) . .
N1 C3 C4 C5 -178.7(3) . .
C8 C3 C4 C5 0.2(4) . .
C3 C4 C5 C6 1.3(4) . .
C4 C5 C6 C7 -0.8(5) . .
C5 C6 C7 C8 -1.2(4) . .
C6 C7 C8 N2 -179.9(3) . .
C6 C7 C8 C3 2.7(4) . .
C2 N2 C8 C7 -176.9(3) . .
C9 N2 C8 C7 5.0(4) . .
C2 N2 C8 C3 0.8(3) . .
C9 N2 C8 C3 -177.3(2) . .
C4 C3 C8 C7 -2.3(4) . .
N1 C3 C8 C7 176.8(2) . .
C4 C3 C8 N2 179.7(2) . .
N1 C3 C8 N2 -1.1(3) . .
C2 N2 C9 C10 -78.5(3) . .
C8 N2 C9 C10 99.2(3) . .
N2 C9 C10 C11 -63.0(3) . .
C9 C10 C11 C11 -72.7(4) . 3_576
Zn1 O1 C12 O2 -13.4(3) . .
Zn1 O1 C12 C13 165.81(16) . .
O2 C12 C13 C14 -30.4(3) . .
O1 C12 C13 C14 150.4(2) . .
C12 C13 C14 C16 -86.5(4) . .
C12 C13 C14 C15 94.5(4) . .
C16 C14 C15 C16 0.8(6) . 3_656
C13 C14 C15 C16 179.9(3) . 3_656
C15 C14 C16 C15 -0.8(6) . 3_656
C13 C14 C16 C15 -179.9(3) . 3_656
