#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/58/2225896.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_2225896
loop_
_publ_author_name
'Yang, Huai-Xia'
'Zhang, Jun'
'Ding, Ya-Nan'
'Meng, Xiang-Ru'
_publ_section_title
;
 catena-Poly[[(acetato-κ²O,O')(methanol-κO)cadmium(II)]-μ-[1,2-bis(1H-benzimidazol-2-yl)ethane]-κ²N³:N^3'^-[(acetato-κ²O,O')(methanol-κO)cadmium(II)]-di-μ-chlorido]
;
_journal_coeditor_code           HY2299
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m578
_journal_paper_doi               10.1107/S1600536810014753
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cd2 (C2 H3 O2)2 Cl2 (C16 H14 N4) (C H4 O)2]'
_chemical_formula_moiety         "'C22 H28 Cd2 Cl2 N4 O6"
_chemical_formula_sum            'C22 H28 Cd2 Cl2 N4 O6'
_chemical_formula_weight         740.20
_chemical_name_systematic
;
catena-Poly[[(acetato-κ²O,O')(methanol-
κO)cadmium(II)]-μ-[1,2-bis(1H-benzimidazol-2-yl)ethane]-
κ²N³:N^3'^-[(acetato-κ²O,O')(methanol-
κO)cadmium(II)]-di-μ-chlorido]
;
_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                96.79(3)
_cell_angle_beta                 98.15(3)
_cell_angle_gamma                90.45(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3983(15)
_cell_length_b                   9.6391(19)
_cell_length_c                   10.228(2)
_cell_measurement_reflns_used    2503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.03
_cell_volume                     716.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8831
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.7482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.374
_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         3396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0265
_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)+(0.0236P)²+0.3424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                3143
_reflns_number_total             3396
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2299.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2225896
_cod_database_fobs_code          2225896
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.64998(2) 0.967293(18) 0.872095(16) 0.03484(6) Uani d . 1 . .
Cl Cl1 0.63872(9) 0.88042(7) 1.09623(6) 0.04316(14) Uani d . 1 . .
N N1 0.4927(3) 0.82344(19) 0.70445(18) 0.0317(4) Uani d . 1 . .
N N2 0.3205(3) 0.7493(2) 0.51282(19) 0.0371(4) Uani d . 1 . .
H H2A 0.2596 0.7510 0.4349 0.045 Uiso calc R 1 . .
O O1 0.8449(2) 1.1502(2) 0.94761(18) 0.0490(4) Uani d . 1 . .
O O2 0.7646(3) 1.1554(2) 0.73532(18) 0.0539(5) Uani d . 1 . .
O O3 0.8976(2) 0.8247(2) 0.84264(18) 0.0534(5) Uani d . 1 . .
H H3B 0.9727 0.8331 0.9104 0.064 Uiso d R 1 . .
C C1 0.4503(3) 0.6812(2) 0.7024(2) 0.0334(5) Uani d . 1 . .
C C2 0.4968(4) 0.5910(3) 0.7977(3) 0.0507(7) Uani d . 1 . .
H H2B 0.5683 0.6214 0.8785 0.061 Uiso calc R 1 . .
C C3 0.4331(5) 0.4555(3) 0.7678(4) 0.0632(9) Uani d . 1 . .
H H3A 0.4624 0.3927 0.8295 0.076 Uiso calc R 1 . .
C C4 0.3255(5) 0.4095(3) 0.6473(4) 0.0623(9) Uani d . 1 . .
H H4A 0.2849 0.3167 0.6308 0.075 Uiso calc R 1 . .
C C5 0.2775(4) 0.4969(3) 0.5522(3) 0.0527(7) Uani d . 1 . .
H H5A 0.2052 0.4660 0.4718 0.063 Uiso calc R 1 . .
C C6 0.3430(3) 0.6343(2) 0.5826(2) 0.0368(5) Uani d . 1 . .
C C7 0.4119(3) 0.8581(2) 0.5898(2) 0.0309(4) Uani d . 1 . .
C C8 0.4232(3) 0.9973(2) 0.5432(2) 0.0341(5) Uani d . 1 . .
H H8A 0.4464 1.0686 0.6192 0.041 Uiso calc R 1 . .
H H8B 0.3076 1.0166 0.4917 0.041 Uiso calc R 1 . .
C C9 0.8471(3) 1.2083(3) 0.8436(3) 0.0405(5) Uani d . 1 . .
C C10 0.9492(5) 1.3457(3) 0.8554(4) 0.0669(9) Uani d . 1 . .
H H10A 0.9396 1.3780 0.7695 0.100 Uiso calc R 1 . .
H H10B 1.0754 1.3337 0.8886 0.100 Uiso calc R 1 . .
H H10C 0.8977 1.4130 0.9156 0.100 Uiso calc R 1 . .
C C11 0.9830(5) 0.8087(5) 0.7288(3) 0.0873(13) Uani d . 1 . .
H H11A 1.0811 0.7447 0.7404 0.131 Uiso calc R 1 . .
H H11B 1.0306 0.8976 0.7142 0.131 Uiso calc R 1 . .
H H11C 0.8960 0.7727 0.6534 0.131 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'
O O 0.0106 0.0060 '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 O1 . . 151.13(7) ?
N1 Cd1 O3 . . 86.00(7) ?
O1 Cd1 O3 . . 89.72(7) ?
N1 Cd1 Cl1 . . 111.71(5) ?
O1 Cd1 Cl1 . . 96.76(5) ?
O3 Cd1 Cl1 . . 89.40(6) ?
N1 Cd1 O2 . . 99.39(6) ?
O1 Cd1 O2 . . 52.27(6) ?
O3 Cd1 O2 . . 92.78(7) ?
Cl1 Cd1 O2 . . 148.90(5) ?
N1 Cd1 Cl1 . 2_677 92.23(6) ?
O1 Cd1 Cl1 . 2_677 92.53(6) ?
O3 Cd1 Cl1 . 2_677 177.71(5) ?
Cl1 Cd1 Cl1 . 2_677 89.91(3) ?
O2 Cd1 Cl1 . 2_677 88.94(5) ?
Cd1 Cl1 Cd1 . 2_677 90.09(3) ?
C7 N1 C1 . . 105.53(18) ?
C7 N1 Cd1 . . 126.73(15) ?
C1 N1 Cd1 . . 127.64(15) ?
C7 N2 C6 . . 107.29(19) ?
C7 N2 H2A . . 126.4 ?
C6 N2 H2A . . 126.4 ?
C9 O1 Cd1 . . 101.50(15) ?
C9 O2 Cd1 . . 84.98(16) ?
C11 O3 Cd1 . . 125.0(2) ?
C11 O3 H3B . . 111.3 ?
Cd1 O3 H3B . . 110.3 ?
C6 C1 C2 . . 120.6(2) ?
C6 C1 N1 . . 108.9(2) ?
C2 C1 N1 . . 130.5(2) ?
C3 C2 C1 . . 117.3(3) ?
C3 C2 H2B . . 121.3 ?
C1 C2 H2B . . 121.3 ?
C2 C3 C4 . . 121.6(3) ?
C2 C3 H3A . . 119.2 ?
C4 C3 H3A . . 119.2 ?
C5 C4 C3 . . 122.0(3) ?
C5 C4 H4A . . 119.0 ?
C3 C4 H4A . . 119.0 ?
C4 C5 C6 . . 116.2(3) ?
C4 C5 H5A . . 121.9 ?
C6 C5 H5A . . 121.9 ?
C1 C6 N2 . . 105.83(19) ?
C1 C6 C5 . . 122.2(2) ?
N2 C6 C5 . . 132.0(2) ?
N1 C7 N2 . . 112.48(19) ?
N1 C7 C8 . . 125.8(2) ?
N2 C7 C8 . . 121.7(2) ?
C7 C8 C8 . 2_676 110.6(2) ?
C7 C8 H8A . . 109.5 ?
C8 C8 H8A 2_676 . 109.5 ?
C7 C8 H8B . . 109.5 ?
C8 C8 H8B 2_676 . 109.5 ?
H8A C8 H8B . . 108.1 ?
O2 C9 O1 . . 121.1(2) ?
O2 C9 C10 . . 120.8(3) ?
O1 C9 C10 . . 118.1(2) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O3 C11 H11A . . 109.5 ?
O3 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
O3 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
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 N1 . 2.250(2) ?
Cd1 O1 . 2.260(2) ?
Cd1 O3 . 2.3307(19) ?
Cd1 Cl1 . 2.5438(8) ?
Cd1 O2 . 2.622(2) ?
Cd1 Cl1 2_677 2.6372(10) ?
Cl1 Cd1 2_677 2.6372(10) ?
N1 C7 . 1.319(3) ?
N1 C1 . 1.401(3) ?
N2 C7 . 1.349(3) ?
N2 C6 . 1.387(3) ?
N2 H2A . 0.8600 ?
O1 C9 . 1.262(3) ?
O2 C9 . 1.236(3) ?
O3 C11 . 1.395(4) ?
O3 H3B . 0.8200 ?
C1 C6 . 1.387(3) ?
C1 C2 . 1.391(3) ?
C2 C3 . 1.370(4) ?
C2 H2B . 0.9300 ?
C3 C4 . 1.391(5) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.373(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.391(3) ?
C5 H5A . 0.9300 ?
C7 C8 . 1.482(3) ?
C8 C8 2_676 1.539(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.503(4) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
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
N2 H2A O2 2_676 0.86 2.04 2.791(3) 145 y
O3 H3B O1 2_777 0.82 1.83 2.646(3) 175 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 Cd1 Cl1 Cd1 . . . 2_677 -92.37(6) ?
O1 Cd1 Cl1 Cd1 . . . 2_677 92.53(6) ?
O3 Cd1 Cl1 Cd1 . . . 2_677 -177.82(5) ?
O2 Cd1 Cl1 Cd1 . . . 2_677 87.79(10) ?
Cl1 Cd1 Cl1 Cd1 2_677 . . 2_677 0.0 ?
O1 Cd1 N1 C7 . . . . -38.2(3) ?
O3 Cd1 N1 C7 . . . . -120.30(19) ?
Cl1 Cd1 N1 C7 . . . . 151.94(17) ?
O2 Cd1 N1 C7 . . . . -28.1(2) ?
Cl1 Cd1 N1 C7 2_677 . . . 61.15(19) ?
O1 Cd1 N1 C1 . . . . 146.09(18) ?
O3 Cd1 N1 C1 . . . . 63.97(19) ?
Cl1 Cd1 N1 C1 . . . . -23.78(19) ?
O2 Cd1 N1 C1 . . . . 156.13(18) ?
Cl1 Cd1 N1 C1 2_677 . . . -114.58(18) ?
N1 Cd1 O1 C9 . . . . 14.9(3) ?
O3 Cd1 O1 C9 . . . . 96.11(17) ?
Cl1 Cd1 O1 C9 . . . . -174.53(16) ?
O2 Cd1 O1 C9 . . . . 2.38(15) ?
Cl1 Cd1 O1 C9 2_677 . . . -84.32(16) ?
N1 Cd1 O2 C9 . . . . -176.28(15) ?
O1 Cd1 O2 C9 . . . . -2.39(15) ?
O3 Cd1 O2 C9 . . . . -89.88(16) ?
Cl1 Cd1 O2 C9 . . . . 3.6(2) ?
Cl1 Cd1 O2 C9 2_677 . . . 91.64(16) ?
N1 Cd1 O3 C11 . . . . 64.7(3) ?
O1 Cd1 O3 C11 . . . . -86.7(3) ?
Cl1 Cd1 O3 C11 . . . . 176.5(3) ?
O2 Cd1 O3 C11 . . . . -34.5(3) ?
C7 N1 C1 C6 . . . . 0.3(3) ?
Cd1 N1 C1 C6 . . . . 176.73(15) ?
C7 N1 C1 C2 . . . . -178.9(3) ?
Cd1 N1 C1 C2 . . . . -2.5(4) ?
C6 C1 C2 C3 . . . . 0.2(4) ?
N1 C1 C2 C3 . . . . 179.4(3) ?
C1 C2 C3 C4 . . . . -0.2(5) ?
C2 C3 C4 C5 . . . . 0.0(5) ?
C3 C4 C5 C6 . . . . 0.2(4) ?
C2 C1 C6 N2 . . . . 179.1(2) ?
N1 C1 C6 N2 . . . . -0.2(3) ?
C2 C1 C6 C5 . . . . 0.0(4) ?
N1 C1 C6 C5 . . . . -179.3(2) ?
C7 N2 C6 C1 . . . . 0.1(3) ?
C7 N2 C6 C5 . . . . 179.0(3) ?
C4 C5 C6 C1 . . . . -0.2(4) ?
C4 C5 C6 N2 . . . . -179.0(3) ?
C1 N1 C7 N2 . . . . -0.2(3) ?
Cd1 N1 C7 N2 . . . . -176.73(14) ?
C1 N1 C7 C8 . . . . -177.4(2) ?
Cd1 N1 C7 C8 . . . . 6.1(3) ?
C6 N2 C7 N1 . . . . 0.1(3) ?
C6 N2 C7 C8 . . . . 177.4(2) ?
N1 C7 C8 C8 . . . 2_676 94.0(3) ?
N2 C7 C8 C8 . . . 2_676 -82.9(3) ?
Cd1 O2 C9 O1 . . . . 3.9(2) ?
Cd1 O2 C9 C10 . . . . -174.6(3) ?
Cd1 O1 C9 O2 . . . . -4.7(3) ?
Cd1 O1 C9 C10 . . . . 173.9(2) ?
