#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/98/2209885.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_2209885
loop_
_publ_author_name
'Tao Li'
'Shao-Wu Du'
_publ_section_title
catena-Poly[[dichlorocadmium(II)]bis[μ-1,3-bis(imidazol-1-ylmethyl)benzene-κ²N³:κ²N^3'^]]
_journal_coeditor_code           HK2078
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1933
_journal_page_last               m1935
_journal_paper_doi               10.1107/S1600536806027838
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd Cl2 (C14 H14 N4)2]'
_chemical_formula_moiety         'C28 H28 Cd Cl2 N8'
_chemical_formula_sum            'C28 H28 Cd Cl2 N8'
_chemical_formula_weight         659.88
_chemical_name_systematic
;
catena-Poly[[dichlorocadmium(II)]bis[μ-1,3-bis(imidazol-1-
ylmethyl)benzene]-κ²N³:κ²N^3'^]
;
_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                106.727(4)
_cell_angle_beta                 91.021(4)
_cell_angle_gamma                107.385(5)
_cell_formula_units_Z            1
_cell_length_a                   7.8698(11)
_cell_length_b                   8.8455(14)
_cell_length_c                   11.0814(12)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0817
_cell_volume                     700.45(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean no
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD-profile-fitting
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5408
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0236
_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)+(0.0112P)²+0.4778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                3065
_reflns_number_total             3166
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2078.cif
_cod_data_source_block           I
_cod_database_code               2209885
_cod_database_fobs_code          2209885
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 1.0000 0.0000 0.0000 0.02958(6) Uani d S 1
Cl Cl1 0.66093(6) -0.18979(6) -0.06304(5) 0.03966(11) Uani d . 1
N N1 0.9130(2) 0.1504(2) 0.18585(14) 0.0338(3) Uani d . 1
N N2 0.7722(2) 0.2881(2) 0.32333(14) 0.0336(3) Uani d . 1
N N3 0.7658(2) 0.3209(2) 0.85020(14) 0.0342(3) Uani d . 1
N N4 0.9280(2) 0.1765(2) 0.89648(15) 0.0369(4) Uani d . 1
C C1 0.7715(2) 0.2018(2) 0.20193(17) 0.0339(4) Uani d . 1
H H1A 0.6808 0.1804 0.1359 0.041 Uiso calc R 1
C C2 1.0060(3) 0.2051(3) 0.30336(19) 0.0393(4) Uani d . 1
H H2A 1.1151 0.1868 0.3220 0.047 Uiso calc R 1
C C3 0.9212(3) 0.2892(3) 0.38939(18) 0.0407(5) Uani d . 1
H H3A 0.9575 0.3390 0.4778 0.049 Uiso calc R 1
C C4 0.6377(3) 0.3663(3) 0.37486(18) 0.0404(5) Uani d . 1
H H4A 0.5477 0.3505 0.3049 0.049 Uiso calc R 1
H H4B 0.6967 0.4875 0.4142 0.049 Uiso calc R 1
C C5 0.5448(2) 0.2930(2) 0.47230(17) 0.0339(4) Uani d . 1
C C6 0.3974(3) 0.1514(3) 0.4351(2) 0.0459(5) Uani d . 1
H H6A 0.3542 0.1003 0.3477 0.055 Uiso calc R 1
C C7 0.3124(3) 0.0838(3) 0.5239(3) 0.0553(6) Uani d . 1
H H7A 0.2085 -0.0116 0.4976 0.066 Uiso calc R 1
C C8 0.3774(3) 0.1538(3) 0.6512(2) 0.0471(5) Uani d . 1
H H8A 0.3187 0.1056 0.7117 0.057 Uiso calc R 1
C C9 0.5279(3) 0.2939(2) 0.69052(18) 0.0340(4) Uani d . 1
C C10 0.6085(2) 0.3642(2) 0.60029(17) 0.0320(4) Uani d . 1
H H10A 0.7089 0.4627 0.6266 0.038 Uiso calc R 1
C C11 0.6065(3) 0.3678(3) 0.82744(18) 0.0406(5) Uani d . 1
H H11A 0.6399 0.4906 0.8517 0.049 Uiso calc R 1
H H11B 0.5151 0.3288 0.8814 0.049 Uiso calc R 1
C C12 0.7661(3) 0.1888(2) 0.88664(17) 0.0336(4) Uani d . 1
H H12 0.6619 0.1132 0.9033 0.040 Uiso calc R 1
C C13 0.9386(3) 0.3971(3) 0.8350(2) 0.0538(6) Uani d . 1
H H13 0.9816 0.4941 0.8093 0.065 Uiso calc R 1
C C14 1.0369(3) 0.3076(3) 0.8635(2) 0.0505(5) Uani d . 1
H H14 1.1626 0.3320 0.8611 0.061 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
N1 Cd1 N1 2_755 . 180.00(7) no
N1 Cd1 N4 . 2_756 91.72(5) yes
N1 Cd1 N4 2_755 2_756 88.28(5) yes
N1 Cd1 N4 2_755 1_554 91.72(5) no
N1 Cd1 N4 . 1_554 88.28(5) no
N4 Cd1 N4 2_756 1_554 180.00(6) no
N1 Cd1 Cl1 2_755 . 92.07(4) yes
N1 Cd1 Cl1 . . 87.93(4) no
N4 Cd1 Cl1 2_756 . 93.20(4) yes
N4 Cd1 Cl1 1_554 . 86.80(4) no
N1 Cd1 Cl1 2_755 2_755 87.93(4) no
N1 Cd1 Cl1 . 2_755 92.07(4) no
N4 Cd1 Cl1 2_756 2_755 86.80(4) no
N4 Cd1 Cl1 1_554 2_755 93.20(4) no
Cl1 Cd1 Cl1 . 2_755 180.00(3) no
C1 N1 C2 . . 105.25(15) no
C1 N1 Cd1 . . 129.67(12) no
C2 N1 Cd1 . . 125.08(12) no
C1 N2 C3 . . 107.08(15) no
C1 N2 C4 . . 126.18(15) no
C3 N2 C4 . . 126.74(15) no
C12 N3 C13 . . 106.60(16) no
C12 N3 C11 . . 125.65(17) no
C13 N3 C11 . . 127.71(17) no
C12 N4 C14 . . 105.16(16) no
C12 N4 Cd1 . 1_556 122.77(13) no
C14 N4 Cd1 . 1_556 130.40(13) no
N1 C1 N2 . . 111.39(16) no
N1 C1 H1A . . 124.3 no
N2 C1 H1A . . 124.3 no
C3 C2 N1 . . 110.32(16) no
C3 C2 H2A . . 124.8 no
N1 C2 H2A . . 124.8 no
C2 C3 N2 . . 105.95(16) no
C2 C3 H3A . . 127.0 no
N2 C3 H3A . . 127.0 no
N2 C4 C5 . . 111.36(15) no
N2 C4 H4A . . 109.4 no
C5 C4 H4A . . 109.4 no
N2 C4 H4B . . 109.4 no
C5 C4 H4B . . 109.4 no
H4A C4 H4B . . 108.0 no
C6 C5 C10 . . 119.03(19) no
C6 C5 C4 . . 120.23(18) no
C10 C5 C4 . . 120.73(18) no
C7 C6 C5 . . 120.4(2) no
C7 C6 H6A . . 119.8 no
C5 C6 H6A . . 119.8 no
C6 C7 C8 . . 120.4(2) no
C6 C7 H7A . . 119.8 no
C8 C7 H7A . . 119.8 no
C7 C8 C9 . . 120.2(2) no
C7 C8 H8A . . 119.9 no
C9 C8 H8A . . 119.9 no
C8 C9 C10 . . 118.70(19) no
C8 C9 C11 . . 121.28(18) no
C10 C9 C11 . . 120.01(18) no
C5 C10 C9 . . 121.21(19) no
C5 C10 H10A . . 119.4 no
C9 C10 H10A . . 119.4 no
N3 C11 C9 . . 111.61(14) no
N3 C11 H11A . . 109.3 no
C9 C11 H11A . . 109.3 no
N3 C11 H11B . . 109.3 no
C9 C11 H11B . . 109.3 no
H11A C11 H11B . . 108.0 no
N4 C12 N3 . . 111.92(17) no
N4 C12 H12 . . 124.0 no
N3 C12 H12 . . 124.0 no
C14 C13 N3 . . 106.58(19) no
C14 C13 H13 . . 126.7 no
N3 C13 H13 . . 126.7 no
C13 C14 N4 . . 109.74(19) no
C13 C14 H14 . . 125.1 no
N4 C14 H14 . . 125.1 no
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_755 2.3445(14) no
Cd1 N1 . 2.3445(14) yes
Cd1 N4 2_756 2.3686(15) yes
Cd1 N4 1_554 2.3686(15) no
Cd1 Cl1 . 2.6473(6) yes
Cd1 Cl1 2_755 2.6473(6) no
N1 C1 . 1.320(2) no
N1 C2 . 1.363(2) no
N2 C1 . 1.341(2) no
N2 C3 . 1.367(2) no
N2 C4 . 1.469(2) no
N3 C12 . 1.342(2) no
N3 C13 . 1.363(3) no
N3 C11 . 1.472(2) no
N4 C12 . 1.316(2) no
N4 C14 . 1.368(3) no
N4 Cd1 1_556 2.3686(15) no
C1 H1A . 0.9500 no
C2 C3 . 1.349(3) no
C2 H2A . 0.9500 no
C3 H3A . 0.9500 no
C4 C5 . 1.506(3) no
C4 H4A . 0.9900 no
C4 H4B . 0.9900 no
C5 C6 . 1.379(3) no
C5 C10 . 1.390(3) no
C6 C7 . 1.377(3) no
C6 H6A . 0.9500 no
C7 C8 . 1.385(3) no
C7 H7A . 0.9500 no
C8 C9 . 1.387(3) no
C8 H8A . 0.9500 no
C9 C10 . 1.390(3) no
C9 C11 . 1.505(3) no
C10 H10A . 0.9500 no
C11 H11A . 0.9900 no
C11 H11B . 0.9900 no
C12 H12 . 0.9500 no
C13 C14 . 1.352(3) no
C13 H13 . 0.9500 no
C14 H14 . 0.9500 no
