#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/26/8102680.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_8102680
loop_
_publ_author_name
'Bing-Li Jiang'
'Fa-Yan Meng'
'Li Wang'
'Cui-Wu Lin'
_publ_section_title
;
 Crystal structure of
 bis[1,3-bis(benzimidazol-2-yl)benzene]dichlorocadmium(II),
 Cd(C20H14N4)2Cl2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              313
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C40 H28 Cd Cl2 N8'
_chemical_formula_sum            'C40 H28 Cd Cl2 N8'
_chemical_formula_weight         804.01
_chemical_name_systematic
; 
bis(1,3-bis(benzimidazol-2-yl)benzene)-
dichlorinecadmium, Cd(H₂bbb)₂Cl₂
;
_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                 109.2010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8803(5)
_cell_length_b                   9.4630(2)
_cell_length_c                   18.2008(3)
_cell_measurement_reflns_used    3885
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.12
_cell_volume                     3396.24(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16166
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.8767
_exptl_absorpt_correction_T_min  0.6873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00099(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3885
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0202
_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)+(0.0306P)²+5.0854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                3628
_reflns_number_total             3885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2942.cff
_cod_data_source_block           aa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8102680
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_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.5000 0.646530(17) 0.7500 0.01710(7) Uani 1 2 d S . .
Cl Cl 0.46409(2) 0.48055(4) 0.83191(3) 0.02539(10) Uani 1 1 d . . .
N1 N 0.42348(7) 0.81551(15) 0.69591(8) 0.0175(3) Uani 1 1 d . . .
N2 N 0.37675(7) 1.00806(16) 0.62946(9) 0.0202(3) Uani 1 1 d D . .
N3 N 0.58877(8) 0.61935(16) 0.54090(9) 0.0217(3) Uani 1 1 d D . .
N4 N 0.63499(8) 0.77886(16) 0.48310(9) 0.0225(3) Uani 1 1 d . . .
C1 C 0.35994(8) 0.83620(18) 0.70386(9) 0.0176(3) Uani 1 1 d . . .
C2 C 0.32559(9) 0.75730(19) 0.74356(10) 0.0223(3) Uani 1 1 d . . .
H2A H 0.3456 0.6764 0.7731 0.027 Uiso 1 1 calc R . .
C3 C 0.26102(10) 0.8016(2) 0.73821(11) 0.0263(4) Uani 1 1 d . . .
H3A H 0.2364 0.7500 0.7649 0.032 Uiso 1 1 calc R . .
C4 C 0.23091(9) 0.9204(2) 0.69449(11) 0.0256(4) Uani 1 1 d . . .
H4A H 0.1864 0.9471 0.6919 0.031 Uiso 1 1 calc R . .
C5 C 0.26479(9) 0.99963(19) 0.65510(11) 0.0233(4) Uani 1 1 d . . .
H5A H 0.2445 1.0801 0.6253 0.028 Uiso 1 1 calc R . .
C6 C 0.32996(8) 0.95599(18) 0.66119(9) 0.0184(3) Uani 1 1 d . . .
C7 C 0.43098(8) 0.92179(18) 0.65163(9) 0.0175(3) Uani 1 1 d . . .
C8 C 0.49120(8) 0.94909(18) 0.62829(9) 0.0183(3) Uani 1 1 d . . .
C9 C 0.52232(9) 1.08113(19) 0.64188(10) 0.0229(4) Uani 1 1 d . . .
H9A H 0.5052 1.1535 0.6665 0.027 Uiso 1 1 calc R . .
C10 C 0.57852(10) 1.1061(2) 0.61926(11) 0.0248(4) Uani 1 1 d . . .
H10A H 0.6006 1.1952 0.6296 0.030 Uiso 1 1 calc R . .
C11 C 0.60278(9) 1.0021(2) 0.58164(11) 0.0240(4) Uani 1 1 d . . .
H11A H 0.6409 1.0210 0.5657 0.029 Uiso 1 1 calc R . .
C12 C 0.57156(9) 0.87022(18) 0.56714(10) 0.0195(3) Uani 1 1 d . . .
C13 C 0.59814(9) 0.75894(19) 0.52909(10) 0.0198(3) Uani 1 1 d . . .
C14 C 0.65160(9) 0.64362(19) 0.46529(11) 0.0226(4) Uani 1 1 d . . .
C15 C 0.69221(10) 0.6011(2) 0.42203(12) 0.0311(4) Uani 1 1 d . . .
H15A H 0.7116 0.6680 0.3966 0.037 Uiso 1 1 calc R . .
C16 C 0.70328(10) 0.4576(2) 0.41755(13) 0.0355(5) Uani 1 1 d . . .
H16A H 0.7309 0.4257 0.3886 0.043 Uiso 1 1 calc R . .
C17 C 0.67485(10) 0.3586(2) 0.45455(12) 0.0321(4) Uani 1 1 d . . .
H17A H 0.6840 0.2611 0.4506 0.039 Uiso 1 1 calc R . .
C18 C 0.63388(10) 0.3987(2) 0.49669(11) 0.0268(4) Uani 1 1 d . . .
H18A H 0.6141 0.3312 0.5214 0.032 Uiso 1 1 calc R . .
C19 C 0.62287(9) 0.5429(2) 0.50118(10) 0.0220(3) Uani 1 1 d . . .
C20 C 0.51587(9) 0.84381(18) 0.59172(10) 0.0190(3) Uani 1 1 d . . .
H20A H 0.4949 0.7535 0.5834 0.023 Uiso 1 1 calc R . .
H2N H 0.3731(13) 1.074(2) 0.5960(11) 0.038(7) Uiso 1 1 d D . .
H3N H 0.5705(10) 0.590(2) 0.5739(10) 0.026(6) Uiso 1 1 d D . .
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'
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
_geom_angle_publ_flag
N1 Cd N1 89.21(7) 2_656 . ?
N1 Cd Cl 114.06(4) 2_656 2_656 ?
N1 Cd Cl 120.42(4) . 2_656 ?
N1 Cd Cl 120.42(4) 2_656 . ?
N1 Cd Cl 114.06(4) . . ?
Cl Cd Cl 100.13(2) 2_656 . ?
C7 N1 C1 105.21(14) . . ?
C7 N1 Cd 126.54(11) . . ?
C1 N1 Cd 128.19(11) . . ?
C7 N2 C6 107.44(14) . . ?
C7 N2 H2N 121.5(17) . . ?
C6 N2 H2N 130.4(17) . . ?
C13 N3 C19 107.50(15) . . ?
C13 N3 H3N 123.3(16) . . ?
C19 N3 H3N 128.4(16) . . ?
C13 N4 C14 104.93(15) . . ?
C2 C1 N1 130.47(16) . . ?
C2 C1 C6 120.66(16) . . ?
N1 C1 C6 108.85(15) . . ?
C3 C2 C1 117.24(17) . . ?
C3 C2 H2A 121.4 . . ?
C1 C2 H2A 121.4 . . ?
C2 C3 C4 121.82(17) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 121.29(17) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 116.85(17) . . ?
C4 C5 H5A 121.6 . . ?
C6 C5 H5A 121.6 . . ?
N2 C6 C5 132.04(16) . . ?
N2 C6 C1 105.82(14) . . ?
C5 C6 C1 122.12(16) . . ?
N1 C7 N2 112.66(15) . . ?
N1 C7 C8 126.01(15) . . ?
N2 C7 C8 121.32(15) . . ?
C20 C8 C9 120.28(16) . . ?
C20 C8 C7 119.86(15) . . ?
C9 C8 C7 119.85(16) . . ?
C10 C9 C8 119.44(17) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C9 C10 C11 120.57(17) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C10 C11 C12 120.36(17) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C20 119.08(16) . . ?
C11 C12 C13 120.47(16) . . ?
C20 C12 C13 120.42(16) . . ?
N4 C13 N3 112.41(15) . . ?
N4 C13 C12 125.84(16) . . ?
N3 C13 C12 121.70(15) . . ?
N4 C14 C15 129.95(18) . . ?
N4 C14 C19 109.88(16) . . ?
C15 C14 C19 120.12(18) . . ?
C16 C15 C14 117.5(2) . . ?
C16 C15 H15A 121.3 . . ?
C14 C15 H15A 121.3 . . ?
C15 C16 C17 121.61(19) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C18 C17 C16 121.68(19) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C19 116.61(19) . . ?
C17 C18 H18A 121.7 . . ?
C19 C18 H18A 121.7 . . ?
N3 C19 C18 132.14(18) . . ?
N3 C19 C14 105.26(16) . . ?
C18 C19 C14 122.49(18) . . ?
C8 C20 C12 120.25(16) . . ?
C8 C20 H20A 119.9 . . ?
C12 C20 H20A 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd N1 2.2460(14) 2_656 ?
Cd N1 2.2460(14) . ?
Cd Cl 2.4468(4) 2_656 ?
Cd Cl 2.4468(4) . ?
N1 C7 1.330(2) . ?
N1 C1 1.395(2) . ?
N2 C7 1.346(2) . ?
N2 C6 1.379(2) . ?
N2 H2N 0.857(10) . ?
N3 C13 1.363(2) . ?
N3 C19 1.375(2) . ?
N3 H3N 0.858(9) . ?
N4 C13 1.324(2) . ?
N4 C14 1.392(2) . ?
C1 C2 1.391(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.384(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.402(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H5A 0.9500 . ?
C7 C8 1.476(2) . ?
C8 C20 1.388(2) . ?
C8 C9 1.392(2) . ?
C9 C10 1.386(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11A 0.9500 . ?
C12 C20 1.399(2) . ?
C12 C13 1.466(2) . ?
C14 C15 1.393(3) . ?
C14 C19 1.397(3) . ?
C15 C16 1.384(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(3) . ?
C18 H18A 0.9500 . ?
C20 H20A 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N N4 0.857(10) 1.970(10) 2.827(2) 178(3) 5_676
N3 H3N Cl 0.858(9) 2.311(10) 3.1596(16) 170(2) 2_656
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cd N1 C7 53.91(12) 2_656 . . . ?
Cl Cd N1 C7 -63.79(14) 2_656 . . . ?
Cl Cd N1 C7 177.17(12) . . . . ?
N1 Cd N1 C1 -122.90(15) 2_656 . . . ?
Cl Cd N1 C1 119.40(13) 2_656 . . . ?
Cl Cd N1 C1 0.36(15) . . . . ?
C7 N1 C1 C2 179.64(18) . . . . ?
Cd N1 C1 C2 -3.0(3) . . . . ?
C7 N1 C1 C6 1.45(18) . . . . ?
Cd N1 C1 C6 178.80(11) . . . . ?
N1 C1 C2 C3 -177.37(17) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C7 N2 C6 C5 -177.38(18) . . . . ?
C7 N2 C6 C1 0.80(18) . . . . ?
C4 C5 C6 N2 179.07(18) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C2 C1 C6 N2 -179.80(15) . . . . ?
N1 C1 C6 N2 -1.40(18) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
N1 C1 C6 C5 177.01(15) . . . . ?
C1 N1 C7 N2 -0.97(19) . . . . ?
Cd N1 C7 N2 -178.37(11) . . . . ?
C1 N1 C7 C8 178.18(16) . . . . ?
Cd N1 C7 C8 0.8(2) . . . . ?
C6 N2 C7 N1 0.1(2) . . . . ?
C6 N2 C7 C8 -179.09(15) . . . . ?
N1 C7 C8 C20 54.4(2) . . . . ?
N2 C7 C8 C20 -126.56(18) . . . . ?
N1 C7 C8 C9 -126.71(19) . . . . ?
N2 C7 C8 C9 52.4(2) . . . . ?
C20 C8 C9 C10 -0.6(3) . . . . ?
C7 C8 C9 C10 -179.54(16) . . . . ?
C8 C9 C10 C11 1.6(3) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C20 -0.6(3) . . . . ?
C10 C11 C12 C13 -178.47(17) . . . . ?
C14 N4 C13 N3 -1.2(2) . . . . ?
C14 N4 C13 C12 176.37(16) . . . . ?
C19 N3 C13 N4 1.2(2) . . . . ?
C19 N3 C13 C12 -176.47(15) . . . . ?
C11 C12 C13 N4 -24.1(3) . . . . ?
C20 C12 C13 N4 158.07(17) . . . . ?
C11 C12 C13 N3 153.28(17) . . . . ?
C20 C12 C13 N3 -24.6(3) . . . . ?
C13 N4 C14 C15 -176.7(2) . . . . ?
C13 N4 C14 C19 0.7(2) . . . . ?
N4 C14 C15 C16 176.20(19) . . . . ?
C19 C14 C15 C16 -1.0(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C13 N3 C19 C18 175.56(19) . . . . ?
C13 N3 C19 C14 -0.67(19) . . . . ?
C17 C18 C19 N3 -175.83(19) . . . . ?
C17 C18 C19 C14 -0.1(3) . . . . ?
N4 C14 C19 N3 0.0(2) . . . . ?
C15 C14 C19 N3 177.67(17) . . . . ?
N4 C14 C19 C18 -176.73(16) . . . . ?
C15 C14 C19 C18 1.0(3) . . . . ?
C9 C8 C20 C12 -1.0(3) . . . . ?
C7 C8 C20 C12 177.93(15) . . . . ?
C11 C12 C20 C8 1.6(3) . . . . ?
C13 C12 C20 C8 179.47(15) . . . . ?
