#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/80/2228066.cif $
#------------------------------------------------------------------------------
#
# 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_2228066
loop_
_publ_author_name
'Wang, Xia'
'Li, Yu-Xian'
'Liu, Yan-Ju'
'Yang, Huai-Xia'
'Zhang, Cong-Cong'
_publ_section_title
;
 Dichloridobis[2-(2-furyl)-1-(2-furylmethyl)-1H-benzimidazole-κN³]cadmium(II)
;
_journal_coeditor_code           WM2393
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1207
_journal_paper_doi               10.1107/S1600536810034409
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd Cl2 (C16 H12 N2 O2)2]'
_chemical_formula_moiety         'C32 H24 Cd Cl2 N4 O4'
_chemical_formula_sum            'C32 H24 Cd Cl2 N4 O4'
_chemical_formula_weight         711.85
_chemical_name_systematic
;
Dichloridobis[2-(2-furyl)-1-(2-furylmethyl)-1H-benzimidazole-
κN³]cadmium(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.397(4)
_cell_length_b                   10.451(2)
_cell_length_c                   17.470(3)
_cell_measurement_reflns_used    4133
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8764
_cell_measurement_theta_min      2.3094
_cell_volume                     3000.2(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10628
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.8628
_exptl_absorpt_correction_T_min  0.8254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0478
_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)+(0.0536P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                2565
_reflns_number_total             2953
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2393.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228066
_cod_database_fobs_code          2228066
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.5000 -0.08924(3) 0.2500 0.04422(17) Uani d S 1 . .
Cl Cl1 0.61483(7) -0.22781(11) 0.27047(8) 0.0670(3) Uani d . 1 . .
O O1 0.6047(2) 0.1489(3) 0.2577(2) 0.0742(9) Uani d . 1 . .
O O2 0.3968(2) 0.4328(3) 0.0331(2) 0.0822(11) Uani d . 1 . .
N N1 0.46860(17) 0.0215(3) 0.12856(19) 0.0401(7) Uani d . 1 . .
N N2 0.46152(18) 0.1695(3) 0.0334(2) 0.0439(7) Uani d . 1 . .
C C1 0.4133(2) -0.0189(3) 0.0476(2) 0.0400(9) Uani d . 1 . .
C C2 0.3666(2) -0.1304(4) 0.0213(3) 0.0487(10) Uani d . 1 . .
H H2A 0.3693 -0.1927 0.0605 0.058 Uiso calc R 1 . .
C C3 0.3166(2) -0.1443(4) -0.0649(3) 0.0552(11) Uani d . 1 . .
H H3A 0.2846 -0.2173 -0.0842 0.066 Uiso calc R 1 . .
C C4 0.3126(3) -0.0521(5) -0.1240(3) 0.0613(12) Uani d . 1 . .
H H4A 0.2782 -0.0653 -0.1818 0.074 Uiso calc R 1 . .
C C5 0.3582(3) 0.0584(4) -0.0994(3) 0.0541(11) Uani d . 1 . .
H H5A 0.3556 0.1202 -0.1388 0.065 Uiso calc R 1 . .
C C6 0.4083(2) 0.0723(3) -0.0121(3) 0.0426(9) Uani d . 1 . .
C C7 0.4950(2) 0.1349(3) 0.1171(2) 0.0407(8) Uani d . 1 . .
C C8 0.5529(2) 0.2124(4) 0.1863(3) 0.0476(9) Uani d . 1 . .
C C9 0.5623(3) 0.3387(4) 0.1971(3) 0.0574(11) Uani d . 1 . .
H H9A 0.5330 0.4016 0.1576 0.069 Uiso calc R 1 . .
C C10 0.6258(3) 0.3579(6) 0.2805(4) 0.0835(17) Uani d . 1 . .
H H10A 0.6469 0.4363 0.3060 0.100 Uiso calc R 1 . .
C C11 0.6496(3) 0.2440(7) 0.3154(3) 0.0882(17) Uani d . 1 . .
H H11A 0.6905 0.2294 0.3705 0.106 Uiso calc R 1 . .
C C12 0.4755(2) 0.2850(4) -0.0060(3) 0.0520(10) Uani d . 1 . .
H H12A 0.4817 0.2609 -0.0564 0.062 Uiso calc R 1 . .
H H12B 0.5257 0.3254 0.0342 0.062 Uiso calc R 1 . .
C C13 0.4077(3) 0.3782(4) -0.0311(3) 0.0532(11) Uani d . 1 . .
C C14 0.3522(3) 0.4196(4) -0.1061(3) 0.0719(14) Uani d . 1 . .
H H14A 0.3473 0.3972 -0.1597 0.086 Uiso calc R 1 . .
C C15 0.3012(3) 0.5054(5) -0.0888(4) 0.0888(19) Uani d . 1 . .
H H15A 0.2564 0.5498 -0.1290 0.107 Uiso calc R 1 . .
C C16 0.3296(4) 0.5097(5) -0.0057(5) 0.097(2) Uani d . 1 . .
H H16A 0.3073 0.5581 0.0232 0.117 Uiso calc R 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'
Cd Cd -0.8075 1.2024 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cd1 N1 2_655 . 118.17(15) y
N1 Cd1 Cl1 2_655 2_655 106.27(8) ?
N1 Cd1 Cl1 . 2_655 109.08(8) ?
N1 Cd1 Cl1 2_655 . 109.08(8) y
N1 Cd1 Cl1 . . 106.27(8) y
Cl1 Cd1 Cl1 2_655 . 107.57(6) y
C8 O1 C11 . . 105.1(4) ?
C13 O2 C16 . . 105.9(4) ?
C7 N1 C1 . . 105.5(3) ?
C7 N1 Cd1 . . 130.1(2) ?
C1 N1 Cd1 . . 124.4(2) ?
C7 N2 C6 . . 106.5(3) ?
C7 N2 C12 . . 129.4(3) ?
C6 N2 C12 . . 124.1(3) ?
N1 C1 C6 . . 109.2(3) ?
N1 C1 C2 . . 130.6(4) ?
C6 C1 C2 . . 120.2(4) ?
C3 C2 C1 . . 117.3(4) ?
C3 C2 H2A . . 121.4 ?
C1 C2 H2A . . 121.4 ?
C2 C3 C4 . . 121.8(4) ?
C2 C3 H3A . . 119.1 ?
C4 C3 H3A . . 119.1 ?
C3 C4 C5 . . 121.8(4) ?
C3 C4 H4A . . 119.1 ?
C5 C4 H4A . . 119.1 ?
C4 C5 C6 . . 116.2(4) ?
C4 C5 H5A . . 121.9 ?
C6 C5 H5A . . 121.9 ?
N2 C6 C1 . . 106.3(3) ?
N2 C6 C5 . . 130.9(4) ?
C1 C6 C5 . . 122.7(4) ?
N1 C7 N2 . . 112.4(3) ?
N1 C7 C8 . . 123.6(3) ?
N2 C7 C8 . . 124.0(3) ?
C9 C8 O1 . . 111.2(4) ?
C9 C8 C7 . . 132.2(4) ?
O1 C8 C7 . . 116.4(4) ?
C8 C9 C10 . . 106.3(4) ?
C8 C9 H9A . . 126.8 ?
C10 C9 H9A . . 126.8 ?
C11 C10 C9 . . 107.3(4) ?
C11 C10 H10A . . 126.4 ?
C9 C10 H10A . . 126.4 ?
C10 C11 O1 . . 110.1(5) ?
C10 C11 H11A . . 125.0 ?
O1 C11 H11A . . 125.0 ?
N2 C12 C13 . . 112.1(3) ?
N2 C12 H12A . . 109.2 ?
C13 C12 H12A . . 109.2 ?
N2 C12 H12B . . 109.2 ?
C13 C12 H12B . . 109.2 ?
H12A C12 H12B . . 107.9 ?
C14 C13 O2 . . 110.3(4) ?
C14 C13 C12 . . 133.0(5) ?
O2 C13 C12 . . 116.7(4) ?
C13 C14 C15 . . 106.7(5) ?
C13 C14 H14A . . 126.7 ?
C15 C14 H14A . . 126.7 ?
C16 C15 C14 . . 106.5(5) ?
C16 C15 H15A . . 126.7 ?
C14 C15 H15A . . 126.7 ?
C15 C16 O2 . . 110.5(5) ?
C15 C16 H16A . . 124.7 ?
O2 C16 H16A . . 124.7 ?
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
Cd1 N1 2_655 2.252(3) ?
Cd1 N1 . 2.252(3) y
Cd1 Cl1 2_655 2.4513(12) ?
Cd1 Cl1 . 2.4513(12) y
O1 C8 . 1.354(5) ?
O1 C11 . 1.392(6) ?
O2 C13 . 1.352(5) ?
O2 C16 . 1.372(6) ?
N1 C7 . 1.330(5) ?
N1 C1 . 1.386(4) ?
N2 C7 . 1.356(5) ?
N2 C6 . 1.387(5) ?
N2 C12 . 1.469(5) ?
C1 C6 . 1.386(5) ?
C1 C2 . 1.396(5) ?
C2 C3 . 1.374(6) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.390(6) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.378(6) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.389(5) ?
C5 H5A . 0.9300 ?
C7 C8 . 1.447(5) ?
C8 C9 . 1.334(5) ?
C9 C10 . 1.414(7) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.319(7) ?
C10 H10A . 0.9300 ?
C11 H11A . 0.9300 ?
C12 C13 . 1.484(5) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.320(6) ?
C14 C15 . 1.424(7) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.305(8) ?
C15 H15A . 0.9300 ?
C16 H16A . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C5 H5A Cl1 5_655 0.93 2.82 3.694(5) 156.3
C9 H9A O2 . 0.93 2.49 3.256(6) 139.5
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 Cd1 N1 C7 2_655 . . . 31.3(3) ?
Cl1 Cd1 N1 C7 2_655 . . . 152.8(3) ?
Cl1 Cd1 N1 C7 . . . . -91.5(3) ?
N1 Cd1 N1 C1 2_655 . . . -147.1(3) ?
Cl1 Cd1 N1 C1 2_655 . . . -25.7(3) ?
Cl1 Cd1 N1 C1 . . . . 90.0(3) ?
C7 N1 C1 C6 . . . . 0.8(4) ?
Cd1 N1 C1 C6 . . . . 179.6(2) ?
C7 N1 C1 C2 . . . . -179.6(4) ?
Cd1 N1 C1 C2 . . . . -0.8(5) ?
N1 C1 C2 C3 . . . . -179.7(4) ?
C6 C1 C2 C3 . . . . -0.2(5) ?
C1 C2 C3 C4 . . . . 0.4(6) ?
C2 C3 C4 C5 . . . . -0.3(7) ?
C3 C4 C5 C6 . . . . 0.0(6) ?
C7 N2 C6 C1 . . . . -0.7(4) ?
C12 N2 C6 C1 . . . . 179.4(3) ?
C7 N2 C6 C5 . . . . 179.8(4) ?
C12 N2 C6 C5 . . . . -0.1(6) ?
N1 C1 C6 N2 . . . . 0.0(4) ?
C2 C1 C6 N2 . . . . -179.7(3) ?
N1 C1 C6 C5 . . . . 179.5(3) ?
C2 C1 C6 C5 . . . . -0.1(6) ?
C4 C5 C6 N2 . . . . 179.6(4) ?
C4 C5 C6 C1 . . . . 0.2(6) ?
C1 N1 C7 N2 . . . . -1.3(4) ?
Cd1 N1 C7 N2 . . . . 180.0(2) ?
C1 N1 C7 C8 . . . . 178.6(4) ?
Cd1 N1 C7 C8 . . . . -0.1(5) ?
C6 N2 C7 N1 . . . . 1.3(4) ?
C12 N2 C7 N1 . . . . -178.8(3) ?
C6 N2 C7 C8 . . . . -178.6(4) ?
C12 N2 C7 C8 . . . . 1.3(6) ?
C11 O1 C8 C9 . . . . -0.9(5) ?
C11 O1 C8 C7 . . . . -176.4(4) ?
N1 C7 C8 C9 . . . . -147.9(5) ?
N2 C7 C8 C9 . . . . 32.1(7) ?
N1 C7 C8 O1 . . . . 26.4(6) ?
N2 C7 C8 O1 . . . . -153.6(4) ?
O1 C8 C9 C10 . . . . 1.3(5) ?
C7 C8 C9 C10 . . . . 175.8(5) ?
C8 C9 C10 C11 . . . . -1.2(6) ?
C9 C10 C11 O1 . . . . 0.6(7) ?
C8 O1 C11 C10 . . . . 0.1(6) ?
C7 N2 C12 C13 . . . . -103.6(5) ?
C6 N2 C12 C13 . . . . 76.2(5) ?
C16 O2 C13 C14 . . . . 1.3(6) ?
C16 O2 C13 C12 . . . . -177.5(4) ?
N2 C12 C13 C14 . . . . -112.3(6) ?
N2 C12 C13 O2 . . . . 66.1(5) ?
O2 C13 C14 C15 . . . . -0.9(6) ?
C12 C13 C14 C15 . . . . 177.6(5) ?
C13 C14 C15 C16 . . . . 0.2(7) ?
C14 C15 C16 O2 . . . . 0.6(7) ?
C13 O2 C16 C15 . . . . -1.2(7) ?
