#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/65/2216583.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2216583
loop_
_publ_author_name
'Xia, Chang-Kun'
'Wu, Wen'
'Huang, Li-Ying'
'Xie, Ji-Min'
_publ_section_title
Di-μ-chlorido-bis{chlorido[2-(2-pyridyl)-1H-benzimidazole]cadmium(II)}
_journal_coeditor_code           HY2099
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2981
_journal_page_last               m2981
_journal_paper_doi               10.1107/S1600536807056188
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd2 Cl4 (C12 H9 N3)2]'
_chemical_formula_moiety         'C24 H18 Cd2 Cl4 N6'
_chemical_formula_sum            'C24 H18 Cd2 Cl4 N6'
_chemical_formula_weight         757.04
_chemical_name_systematic
;
Di-μ-chlorido-bis[chlorido[2-(2-pyridyl)-1H-benzimidazole]cadmium(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.2240(10)
_cell_angle_beta                 101.050(2)
_cell_angle_gamma                100.665(4)
_cell_formula_units_Z            1
_cell_length_a                   7.852(2)
_cell_length_b                   8.971(2)
_cell_length_c                   9.466(3)
_cell_measurement_reflns_used    1784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1680
_cell_volume                     618.5(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4683
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.480
_refine_diff_density_min         -1.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0411P)²+0.1317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                2646
_reflns_number_total             2765
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            hy2099.cif
_cod_data_source_block           I
_cod_database_code               2216583
_cod_database_fobs_code          2216583
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd Cd1 0.702580(19) 0.513530(16) 0.653164(14) 0.02650(7) Uani d . 1
Cl Cl1 0.46761(8) 0.67515(7) 0.60517(6) 0.03671(13) Uani d . 1
Cl Cl2 0.99264(7) 0.68125(6) 0.66049(6) 0.03132(12) Uani d . 1
C C1 0.8247(3) 0.1778(3) 0.6348(2) 0.0313(4) Uani d . 1
H H1A 0.8154 0.1761 0.5350 0.038 Uiso calc R 1
C C2 0.8710(3) 0.0522(3) 0.6827(3) 0.0343(5) Uani d . 1
H H2A 0.8920 -0.0322 0.6161 0.041 Uiso calc R 1
C C3 0.8851(3) 0.0548(3) 0.8302(3) 0.0338(5) Uani d . 1
H H3A 0.9153 -0.0283 0.8646 0.041 Uiso calc R 1
C C4 0.8540(3) 0.1826(3) 0.9277(2) 0.0305(4) Uani d . 1
H H4A 0.8635 0.1870 1.0281 0.037 Uiso calc R 1
C C5 0.8084(3) 0.3032(2) 0.8712(2) 0.0226(4) Uani d . 1
C C6 0.7681(3) 0.4433(2) 0.9627(2) 0.0219(4) Uani d . 1
C C7 0.7286(3) 0.6161(2) 1.1522(2) 0.0247(4) Uani d . 1
C C8 0.7131(3) 0.7043(3) 1.2898(2) 0.0321(4) Uani d . 1
H H8A 0.7399 0.6726 1.3768 0.039 Uiso calc R 1
C C9 0.6561(3) 0.8398(3) 1.2894(3) 0.0367(5) Uani d . 1
H H9A 0.6423 0.9007 1.3783 0.044 Uiso calc R 1
C C10 0.6179(3) 0.8898(3) 1.1581(3) 0.0358(5) Uani d . 1
H H10A 0.5826 0.9839 1.1632 0.043 Uiso calc R 1
C C11 0.6318(3) 0.8019(3) 1.0226(3) 0.0311(4) Uani d . 1
H H11A 0.6053 0.8341 0.9360 0.037 Uiso calc R 1
C C12 0.6873(3) 0.6625(2) 1.0208(2) 0.0239(4) Uani d . 1
N N1 0.7931(2) 0.3006(2) 0.72678(19) 0.0250(3) Uani d . 1
N N2 0.7126(2) 0.55058(19) 0.90301(18) 0.0237(3) Uani d . 1
N N3 0.7801(2) 0.4761(2) 1.11117(19) 0.0250(3) Uani d . 1
H H3B 0.8134 0.4205 1.1694 0.030 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'
N N 0.0061 0.0033 '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'
Cd Cd -0.8075 1.2024 '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
N2 Cd1 N1 . . 71.68(6) y
N2 Cd1 Cl2 . . 101.94(5) y
N1 Cd1 Cl2 . . 101.14(5) y
N2 Cd1 Cl1 . 2_666 141.01(5) y
N1 Cd1 Cl1 . 2_666 89.60(5) y
Cl2 Cd1 Cl1 . 2_666 115.34(2) y
N2 Cd1 Cl1 . . 95.34(4) y
N1 Cd1 Cl1 . . 151.59(5) y
Cl2 Cd1 Cl1 . . 106.34(3) y
Cl1 Cd1 Cl1 2_666 . 85.21(2) y
Cd1 Cl1 Cd1 2_666 . 94.79(2) ?
N1 C1 C2 . . 122.4(2) ?
N1 C1 H1A . . 118.8 ?
C2 C1 H1A . . 118.8 ?
C3 C2 C1 . . 118.7(2) ?
C3 C2 H2A . . 120.6 ?
C1 C2 H2A . . 120.6 ?
C2 C3 C4 . . 119.5(2) ?
C2 C3 H3A . . 120.2 ?
C4 C3 H3A . . 120.2 ?
C5 C4 C3 . . 118.2(2) ?
C5 C4 Cl2 . 2_767 110.35(14) ?
C3 C4 Cl2 . 2_767 128.49(14) ?
C5 C4 H4A . . 120.9 ?
C3 C4 H4A . . 120.9 ?
N1 C5 C4 . . 122.49(19) ?
N1 C5 C6 . . 114.19(16) ?
C4 C5 C6 . . 123.30(18) ?
N2 C6 N3 . . 112.74(17) ?
N2 C6 C5 . . 121.72(17) ?
N3 C6 C5 . . 125.53(17) ?
N3 C7 C12 . . 105.75(17) ?
N3 C7 C8 . . 132.14(19) ?
C12 C7 C8 . . 122.10(19) ?
C9 C8 C7 . . 116.4(2) ?
C9 C8 H8A . . 121.8 ?
C7 C8 H8A . . 121.8 ?
C8 C9 C10 . . 122.1(2) ?
C8 C9 H9A . . 119.0 ?
C10 C9 H9A . . 119.0 ?
C11 C10 C9 . . 121.3(2) ?
C11 C10 H10A . . 119.3 ?
C9 C10 H10A . . 119.3 ?
C10 C11 C12 . . 117.3(2) ?
C10 C11 H11A . . 121.3 ?
C12 C11 H11A . . 121.3 ?
N2 C12 C11 . . 130.41(19) ?
N2 C12 C7 . . 108.79(17) ?
C11 C12 C7 . . 120.80(19) ?
C1 N1 C5 . . 118.60(17) ?
C1 N1 Cd1 . . 124.66(14) ?
C5 N1 Cd1 . . 116.71(13) ?
C6 N2 C12 . . 105.63(16) ?
C6 N2 Cd1 . . 115.58(13) ?
C12 N2 Cd1 . . 138.63(13) ?
C6 N3 C7 . . 107.08(16) ?
C6 N3 Cl2 . 2_767 124.62(12) ?
C7 N3 Cl2 . 2_767 125.61(12) ?
C6 N3 H3B . . 126.5 ?
C7 N3 H3B . . 126.5 ?
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 N2 . 2.2956(17) y
Cd1 N1 . 2.3581(17) y
Cd1 Cl2 . 2.4657(8) y
Cd1 Cl1 . 2.5852(7) y
Cd1 Cl1 2_666 2.5782(7) y
C1 N1 . 1.334(3) ?
C1 C2 . 1.389(3) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.374(3) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.390(3) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.385(3) ?
C4 Cl2 2_767 3.690(2) ?
C4 H4A . 0.9300 ?
C5 N1 . 1.344(3) ?
C5 C6 . 1.477(3) ?
C6 N2 . 1.321(2) ?
C6 N3 . 1.350(3) ?
C7 N3 . 1.385(3) ?
C7 C12 . 1.399(3) ?
C7 C8 . 1.401(3) ?
C8 C9 . 1.371(3) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.413(4) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.379(3) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.396(3) ?
C11 H11A . 0.9300 ?
C12 N2 . 1.392(3) ?
N3 Cl2 2_767 3.2708(18) ?
N3 H3B . 0.8600 ?
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
_geom_hbond_publ_flag
N3 H3B Cl2 2_767 0.86 2.45 3.2708(18) 160 y
C4 H4A Cl2 2_767 0.93 2.83 3.690(2) 155 y
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_4
_geom_torsion
N2 Cd1 Cl1 Cd1 . 2_666 -140.85(5)
N1 Cd1 Cl1 Cd1 . 2_666 -80.23(9)
Cl2 Cd1 Cl1 Cd1 . 2_666 115.02(2)
Cl1 Cd1 Cl1 Cd1 2_666 2_666 0.0
N1 C1 C2 C3 . . -0.1(4)
C1 C2 C3 C4 . . -0.4(4)
C2 C3 C4 C5 . . 0.4(4)
C2 C3 C4 Cl2 . 2_767 -158.16(17)
C3 C4 C5 N1 . . 0.1(3)
Cl2 C4 C5 N1 2_767 . 162.33(15)
C3 C4 C5 C6 . . 178.6(2)
Cl2 C4 C5 C6 2_767 . -19.2(2)
N1 C5 C6 N2 . . 3.5(3)
C4 C5 C6 N2 . . -175.0(2)
N1 C5 C6 N3 . . -177.46(19)
C4 C5 C6 N3 . . 4.0(3)
N3 C7 C8 C9 . . -179.7(2)
C12 C7 C8 C9 . . -0.4(3)
C7 C8 C9 C10 . . -1.0(4)
C8 C9 C10 C11 . . 1.7(4)
C9 C10 C11 C12 . . -0.7(4)
C10 C11 C12 N2 . . 179.6(2)
C10 C11 C12 C7 . . -0.7(3)
N3 C7 C12 N2 . . 0.5(2)
C8 C7 C12 N2 . . -178.94(19)
N3 C7 C12 C11 . . -179.27(19)
C8 C7 C12 C11 . . 1.3(3)
C2 C1 N1 C5 . . 0.6(3)
C2 C1 N1 Cd1 . . -177.40(18)
C4 C5 N1 C1 . . -0.6(3)
C6 C5 N1 C1 . . -179.19(19)
C4 C5 N1 Cd1 . . 177.57(16)
C6 C5 N1 Cd1 . . -1.0(2)
N2 Cd1 N1 C1 . . 177.38(19)
Cl2 Cd1 N1 C1 . . -83.59(18)
Cl1 Cd1 N1 C1 2_666 . 32.19(17)
Cl1 Cd1 N1 C1 . . 111.32(17)
N2 Cd1 N1 C5 . . -0.68(14)
Cl2 Cd1 N1 C5 . . 98.35(14)
Cl1 Cd1 N1 C5 2_666 . -145.87(14)
Cl1 Cd1 N1 C5 . . -66.74(18)
N3 C6 N2 C12 . . 0.4(2)
C5 C6 N2 C12 . . 179.52(18)
N3 C6 N2 Cd1 . . 176.70(13)
C5 C6 N2 Cd1 . . -4.2(2)
C11 C12 N2 C6 . . 179.2(2)
C7 C12 N2 C6 . . -0.5(2)
C11 C12 N2 Cd1 . . 4.2(4)
C7 C12 N2 Cd1 . . -175.48(15)
N1 Cd1 N2 C6 . . 2.49(14)
Cl2 Cd1 N2 C6 . . -95.44(14)
Cl1 Cd1 N2 C6 2_666 . 67.61(16)
Cl1 Cd1 N2 C6 . . 156.59(14)
N1 Cd1 N2 C12 . . 177.1(2)
Cl2 Cd1 N2 C12 . . 79.2(2)
Cl1 Cd1 N2 C12 2_666 . -117.76(19)
Cl1 Cd1 N2 C12 . . -28.8(2)
N2 C6 N3 C7 . . -0.1(2)
C5 C6 N3 C7 . . -179.20(18)
N2 C6 N3 Cl2 . 2_767 -162.33(12)
C5 C6 N3 Cl2 . 2_767 18.6(3)
C12 C7 N3 C6 . . -0.2(2)
C8 C7 N3 C6 . . 179.1(2)
C12 C7 N3 Cl2 . 2_767 161.78(12)
C8 C7 N3 Cl2 . 2_767 -18.9(3)
