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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/7/21/08/7210859.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_7210859
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 Cd N4 O4, H2 O'
_chemical_formula_sum            'C32 H36 Cd N4 O5'
_chemical_formula_weight         669.05
_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                 115.35(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0575(18)
_cell_length_b                   10.338(2)
_cell_length_c                   17.427(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1474.7(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15114
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.8843
_exptl_absorpt_correction_T_min  0.8334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0443P)²+2.0063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                2668
_reflns_number_total             2752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40823j.txt
_cod_data_source_block           complex4-MeCN
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7210859
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
Cd1 Cd 0.5000 0.40895(4) 0.2500 0.03609(17) Uani 1 2 d S
O1 O 0.2510(4) 0.3317(3) 0.2227(2) 0.0526(8) Uani 1 1 d U
O2 O 0.3551(4) 0.2204(3) 0.1515(2) 0.0552(9) Uani 1 1 d U
O3 O 0.5000 0.9640(12) 0.2500 0.188(5) Uani 1 2 d SU
H1W H 0.5077 0.9967 0.2065 0.282 Uiso 1 1 d R
N1 N 0.4870(4) 0.5575(3) 0.1506(2) 0.0360(8) Uani 1 1 d .
N2 N 0.5845(4) 0.6903(3) 0.0826(2) 0.0391(8) Uani 1 1 d .
C1 C 0.2509(5) 0.2364(4) 0.1783(3) 0.0402(10) Uani 1 1 d U
C2 C 0.1161(6) 0.1374(5) 0.1614(3) 0.0500(11) Uani 1 1 d U
H2A H 0.1551 0.0739 0.2067 0.060 Uiso 1 1 calc R
H2B H 0.0235 0.1811 0.1638 0.060 Uiso 1 1 calc R
C3 C 0.0573(6) 0.0667(4) 0.0776(3) 0.0437(11) Uani 1 1 d .
C4 C 0.1027(6) -0.0598(5) 0.0731(3) 0.0523(12) Uani 1 1 d .
H4 H 0.1727 -0.1018 0.1225 0.063 Uiso 1 1 calc R
C5 C -0.0463(6) 0.1251(5) 0.0033(3) 0.0521(12) Uani 1 1 d .
H5 H -0.0791 0.2101 0.0044 0.062 Uiso 1 1 calc R
C6 C 0.7574(6) 0.6550(5) 0.2386(3) 0.0555(13) Uani 1 1 d .
H6A H 0.8151 0.7299 0.2335 0.083 Uiso 1 1 calc R
H6B H 0.8270 0.5805 0.2504 0.083 Uiso 1 1 calc R
H6C H 0.7259 0.6677 0.2841 0.083 Uiso 1 1 calc R
C7 C 0.6089(5) 0.6346(4) 0.1578(3) 0.0390(10) Uani 1 1 d .
C8 C 0.3748(5) 0.5643(4) 0.0658(3) 0.0352(9) Uani 1 1 d .
C9 C 0.2253(5) 0.5022(4) 0.0231(3) 0.0423(10) Uani 1 1 d .
H9 H 0.1838 0.4472 0.0513 0.051 Uiso 1 1 calc R
C10 C 0.1412(6) 0.5256(5) -0.0627(3) 0.0484(12) Uani 1 1 d .
H10 H 0.0401 0.4866 -0.0928 0.058 Uiso 1 1 calc R
C11 C 0.2046(6) 0.6069(5) -0.1054(3) 0.0491(12) Uani 1 1 d .
H11 H 0.1455 0.6189 -0.1635 0.059 Uiso 1 1 calc R
C12 C 0.3511(6) 0.6692(4) -0.0642(3) 0.0456(11) Uani 1 1 d .
H12 H 0.3922 0.7237 -0.0929 0.055 Uiso 1 1 calc R
C13 C 0.4355(5) 0.6471(4) 0.0225(3) 0.0368(9) Uani 1 1 d .
C14 C 0.6945(6) 0.7823(4) 0.0688(3) 0.0479(11) Uani 1 1 d .
H14A H 0.6709 0.7827 0.0090 0.057 Uiso 1 1 calc R
H14B H 0.8064 0.7536 0.1003 0.057 Uiso 1 1 calc R
C15 C 0.6780(7) 0.9178(4) 0.0959(4) 0.0556(13) Uani 1 1 d .
H15A H 0.7625 0.9710 0.0917 0.067 Uiso 1 1 calc R
H15B H 0.6974 0.9159 0.1551 0.067 Uiso 1 1 calc R
C16 C 0.5143(7) 0.9809(5) 0.0450(3) 0.0543(13) Uani 1 1 d .
H16A H 0.5058 1.0577 0.0748 0.065 Uiso 1 1 calc R
H16B H 0.4286 0.9218 0.0416 0.065 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'
Cd Cd -0.8075 1.2024 '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'
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 Cd1 O1 138.29(18) . 2_655
O1 Cd1 N1 96.95(12) . 2_655
O1 Cd1 N1 111.01(13) 2_655 2_655
O1 Cd1 N1 111.01(13) . .
O1 Cd1 N1 96.95(12) 2_655 .
N1 Cd1 N1 95.32(17) 2_655 .
O1 Cd1 O2 53.57(11) . .
O1 Cd1 O2 92.93(12) 2_655 .
N1 Cd1 O2 150.26(12) 2_655 .
N1 Cd1 O2 99.12(12) . .
O1 Cd1 O2 92.93(12) . 2_655
O1 Cd1 O2 53.57(11) 2_655 2_655
N1 Cd1 O2 99.12(12) 2_655 2_655
N1 Cd1 O2 150.26(12) . 2_655
O2 Cd1 O2 80.67(17) . 2_655
O1 Cd1 C1 27.06(12) . .
O1 Cd1 C1 115.11(14) 2_655 .
N1 Cd1 C1 123.56(13) 2_655 .
N1 Cd1 C1 109.22(13) . .
O2 Cd1 C1 26.72(11) . .
O2 Cd1 C1 83.97(13) 2_655 .
O1 Cd1 C1 115.11(14) . 2_655
O1 Cd1 C1 27.06(12) 2_655 2_655
N1 Cd1 C1 109.22(13) 2_655 2_655
N1 Cd1 C1 123.56(13) . 2_655
O2 Cd1 C1 83.97(12) . 2_655
O2 Cd1 C1 26.72(11) 2_655 2_655
C1 Cd1 C1 98.19(19) . 2_655
C1 O1 Cd1 98.4(3) . .
C1 O2 Cd1 84.2(3) . .
C7 N1 C8 105.7(3) . .
C7 N1 Cd1 124.3(3) . .
C8 N1 Cd1 128.2(3) . .
C7 N2 C13 107.3(3) . .
C7 N2 C14 126.2(4) . .
C13 N2 C14 126.5(4) . .
O2 C1 O1 122.9(4) . .
O2 C1 C2 121.2(4) . .
O1 C1 C2 115.9(4) . .
O2 C1 Cd1 69.1(2) . .
O1 C1 Cd1 54.6(2) . .
C2 C1 Cd1 165.3(3) . .
C3 C2 C1 115.7(4) . .
C3 C2 H2A 108.3 . .
C1 C2 H2A 108.3 . .
C3 C2 H2B 108.3 . .
C1 C2 H2B 108.3 . .
H2A C2 H2B 107.4 . .
C5 C3 C4 117.6(4) . .
C5 C3 C2 120.9(4) . .
C4 C3 C2 121.5(5) . .
C5 C4 C3 121.4(5) 3 .
C5 C4 H4 119.3 3 .
C3 C4 H4 119.3 . .
C3 C5 C4 121.0(5) . 3
C3 C5 H5 119.5 . .
C4 C5 H5 119.5 3 .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N1 C7 N2 112.3(4) . .
N1 C7 C6 123.6(4) . .
N2 C7 C6 124.1(4) . .
C9 C8 N1 130.2(4) . .
C9 C8 C13 120.7(4) . .
N1 C8 C13 109.1(4) . .
C10 C9 C8 117.3(4) . .
C10 C9 H9 121.4 . .
C8 C9 H9 121.4 . .
C9 C10 C11 121.4(5) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C12 C11 C10 122.1(4) . .
C12 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
C11 C12 C13 116.8(4) . .
C11 C12 H12 121.6 . .
C13 C12 H12 121.6 . .
N2 C13 C12 132.5(4) . .
N2 C13 C8 105.7(4) . .
C12 C13 C8 121.7(4) . .
N2 C14 C15 112.7(4) . .
N2 C14 H14A 109.1 . .
C15 C14 H14A 109.1 . .
N2 C14 H14B 109.1 . .
C15 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
C14 C15 C16 114.9(4) . .
C14 C15 H15A 108.5 . .
C16 C15 H15A 108.5 . .
C14 C15 H15B 108.5 . .
C16 C15 H15B 108.5 . .
H15A C15 H15B 107.5 . .
C15 C16 C16 114.0(5) . 3_675
C15 C16 H16A 108.8 . .
C16 C16 H16A 108.8 3_675 .
C15 C16 H16B 108.8 . .
C16 C16 H16B 108.8 3_675 .
H16A C16 H16B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.243(3) .
Cd1 O1 2.243(3) 2_655
Cd1 N1 2.280(3) 2_655
Cd1 N1 2.280(3) .
Cd1 O2 2.557(3) .
Cd1 O2 2.557(3) 2_655
Cd1 C1 2.724(4) .
Cd1 C1 2.724(4) 2_655
O1 C1 1.253(5) .
O2 C1 1.231(5) .
O3 H1W 0.8600 .
N1 C7 1.324(5) .
N1 C8 1.392(5) .
N2 C7 1.359(5) .
N2 C13 1.381(5) .
N2 C14 1.470(5) .
C1 C2 1.522(6) .
C2 C3 1.511(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C5 1.372(7) .
C3 C4 1.383(6) .
C4 C5 1.381(7) 3
C4 H4 0.9300 .
C5 C4 1.381(7) 3
C5 H5 0.9300 .
C6 C7 1.489(6) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C8 C9 1.391(6) .
C8 C13 1.400(6) .
C9 C10 1.378(6) .
C9 H9 0.9300 .
C10 C11 1.398(7) .
C10 H10 0.9300 .
C11 C12 1.370(7) .
C11 H11 0.9300 .
C12 C13 1.389(6) .
C12 H12 0.9300 .
C14 C15 1.506(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.512(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C16 1.527(9) 3_675
C16 H16A 0.9700 .
C16 H16B 0.9700 .
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 Cd1 O1 C1 -37.4(3) 2_655 .
N1 Cd1 O1 C1 -170.2(3) 2_655 .
N1 Cd1 O1 C1 91.3(3) . .
O2 Cd1 O1 C1 5.5(3) . .
O2 Cd1 O1 C1 -70.6(3) 2_655 .
C1 Cd1 O1 C1 -55.2(4) 2_655 .
O1 Cd1 O2 C1 -5.6(3) . .
O1 Cd1 O2 C1 147.5(3) 2_655 .
N1 Cd1 O2 C1 3.1(4) 2_655 .
N1 Cd1 O2 C1 -115.0(3) . .
O2 Cd1 O2 C1 95.1(3) 2_655 .
C1 Cd1 O2 C1 121.9(3) 2_655 .
O1 Cd1 N1 C7 168.2(3) . .
O1 Cd1 N1 C7 -43.3(4) 2_655 .
N1 Cd1 N1 C7 68.6(3) 2_655 .
O2 Cd1 N1 C7 -137.4(3) . .
O2 Cd1 N1 C7 -50.3(5) 2_655 .
C1 Cd1 N1 C7 -163.0(3) . .
C1 Cd1 N1 C7 -48.7(4) 2_655 .
O1 Cd1 N1 C8 -29.4(4) . .
O1 Cd1 N1 C8 119.1(3) 2_655 .
N1 Cd1 N1 C8 -129.0(4) 2_655 .
O2 Cd1 N1 C8 24.9(3) . .
O2 Cd1 N1 C8 112.1(4) 2_655 .
C1 Cd1 N1 C8 -0.6(4) . .
C1 Cd1 N1 C8 113.7(3) 2_655 .
Cd1 O2 C1 O1 9.6(4) . .
Cd1 O2 C1 C2 -168.3(4) . .
Cd1 O1 C1 O2 -11.0(5) . .
Cd1 O1 C1 C2 167.0(3) . .
O1 Cd1 C1 O2 170.1(5) . .
O1 Cd1 C1 O2 -36.4(3) 2_655 .
N1 Cd1 C1 O2 -178.2(2) 2_655 .
N1 Cd1 C1 O2 71.4(3) . .
O2 Cd1 C1 O2 -81.2(3) 2_655 .
C1 Cd1 C1 O2 -58.5(2) 2_655 .
O1 Cd1 C1 O1 153.5(2) 2_655 .
N1 Cd1 C1 O1 11.7(3) 2_655 .
N1 Cd1 C1 O1 -98.7(3) . .
O2 Cd1 C1 O1 -170.1(5) . .
O2 Cd1 C1 O1 108.7(3) 2_655 .
C1 Cd1 C1 O1 131.3(3) 2_655 .
O1 Cd1 C1 C2 -53.1(13) . .
O1 Cd1 C1 C2 100.4(13) 2_655 .
N1 Cd1 C1 C2 -41.4(14) 2_655 .
N1 Cd1 C1 C2 -151.9(13) . .
O2 Cd1 C1 C2 136.7(15) . .
O2 Cd1 C1 C2 55.5(13) 2_655 .
C1 Cd1 C1 C2 78.2(13) 2_655 .
O2 C1 C2 C3 -33.0(7) . .
O1 C1 C2 C3 149.0(4) . .
Cd1 C1 C2 C3 -164.6(11) . .
C1 C2 C3 C5 -77.4(6) . .
C1 C2 C3 C4 104.1(5) . .
C5 C3 C4 C5 0.1(8) . 3
C2 C3 C4 C5 178.7(5) . 3
C4 C3 C5 C4 -0.1(8) . 3
C2 C3 C5 C4 -178.7(4) . 3
C8 N1 C7 N2 -0.8(5) . .
Cd1 N1 C7 N2 164.9(3) . .
C8 N1 C7 C6 -179.3(4) . .
Cd1 N1 C7 C6 -13.6(6) . .
C13 N2 C7 N1 0.5(5) . .
C14 N2 C7 N1 178.9(4) . .
C13 N2 C7 C6 179.0(4) . .
C14 N2 C7 C6 -2.6(7) . .
C7 N1 C8 C9 179.5(4) . .
Cd1 N1 C8 C9 14.5(6) . .
C7 N1 C8 C13 0.8(5) . .
Cd1 N1 C8 C13 -164.2(3) . .
N1 C8 C9 C10 -178.5(4) . .
C13 C8 C9 C10 0.1(6) . .
C8 C9 C10 C11 1.0(7) . .
C9 C10 C11 C12 -1.4(7) . .
C10 C11 C12 C13 0.6(7) . .
C7 N2 C13 C12 -178.2(5) . .
C14 N2 C13 C12 3.4(7) . .
C7 N2 C13 C8 0.0(4) . .
C14 N2 C13 C8 -178.4(4) . .
C11 C12 C13 N2 178.5(4) . .
C11 C12 C13 C8 0.5(6) . .
C9 C8 C13 N2 -179.3(4) . .
N1 C8 C13 N2 -0.5(4) . .
C9 C8 C13 C12 -0.8(6) . .
N1 C8 C13 C12 178.0(4) . .
C7 N2 C14 C15 -79.3(6) . .
C13 N2 C14 C15 98.8(5) . .
N2 C14 C15 C16 -65.3(6) . .
C14 C15 C16 C16 -71.9(7) . 3_675
