#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/90/2229095.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_2229095
loop_
_publ_author_name
'Li, Chun-Jiang'
'Lu, Jing-Mei'
'Tu, Fan'
'Chen, Jing-Ying'
'Li, Yu-Jia'
_publ_section_title
;
 catena-Poly[[bis[2-(2-pyridyl)-1-H-imidazole-κ²N²,N³]cadmium]-μ-benzene-1,3-dicarboxylato-κ²O¹:O³]
;
_journal_coeditor_code           HY2397
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m269
_journal_page_last               m270
_journal_paper_doi               10.1107/S1600536811001243
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C8 H7 N3)2]'
_chemical_formula_moiety         'C24 H18 Cd N6 O4'
_chemical_formula_sum            'C24 H18 Cd N6 O4'
_chemical_formula_weight         566.85
_chemical_name_systematic
;
catena-Poly[[bis[2-(2-pyridyl)-1-H-imidazole-
κ²N²,N³]cadmium]-μ-benzene-1,3-dicarboxylato-
κ²O¹:O³]
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.720(5)
_cell_length_b                   20.102(4)
_cell_length_c                   13.483(5)
_cell_measurement_reflns_used    2329
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.00
_cell_measurement_theta_min      2.00
_cell_volume                     2363.4(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and 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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11996
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2330
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0344
_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)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                1298
_reflns_number_total             2330
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2397.cif
_cod_data_source_block           I
_cod_database_code               2229095
_cod_database_fobs_code          2229095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'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 0.96428(5) 0.2500 0.7500 0.05598(19) Uani d SU 1 . .
O O1 1.1284(4) 0.33138(14) 0.7049(2) 0.0738(8) Uani d U 1 . .
C C2 1.2020(5) 0.44358(18) 0.6952(3) 0.0589(10) Uani d U 1 . .
O O2 1.1291(4) 0.39000(15) 0.8440(2) 0.0883(10) Uani d . 1 . .
C C9 0.7428(5) 0.1504(2) 0.6230(4) 0.0691(12) Uani d . 1 . .
C C3 1.2500 0.5000 0.7444(4) 0.0549(13) Uani d SU 1 . .
H H3 1.2500 0.5000 0.8133 0.066 Uiso calc SR 1 . .
N N3 0.7725(5) 0.16257(19) 0.7191(3) 0.0692(10) Uani d . 1 . .
N N2 0.7945(5) 0.1991(2) 0.4546(3) 0.0759(12) Uani d . 1 . .
C C13 0.7096(7) 0.1223(3) 0.7857(4) 0.0919(16) Uani d . 1 . .
H H13 0.7293 0.1300 0.8525 0.110 Uiso calc R 1 . .
N N1 0.9098(5) 0.24430(17) 0.5842(3) 0.0673(10) Uani d . 1 . .
C C8 0.8139(5) 0.1966(2) 0.5556(3) 0.0621(11) Uani d . 1 . .
C C6 0.9516(6) 0.2781(3) 0.4998(4) 0.0769(15) Uani d . 1 . .
H H6 1.0177 0.3144 0.4980 0.092 Uiso calc R 1 . .
C C1 1.1489(6) 0.3835(2) 0.7533(3) 0.0630(9) Uani d U 1 . .
C C4 1.2024(6) 0.4443(2) 0.5936(3) 0.0934(15) Uani d U 1 . .
H H4 1.1702 0.4070 0.5587 0.112 Uiso calc R 1 . .
C C10 0.6521(6) 0.0978(3) 0.5917(4) 0.0947(16) Uani d U 1 . .
H H10 0.6344 0.0903 0.5246 0.114 Uiso calc R 1 . .
C C11 0.5901(6) 0.0577(3) 0.6615(5) 0.1110(17) Uani d U 1 . .
H H11 0.5292 0.0218 0.6429 0.133 Uiso calc R 1 . .
C C12 0.6178(8) 0.0702(3) 0.7606(4) 0.1049(17) Uani d U 1 . .
H H12 0.5744 0.0435 0.8094 0.126 Uiso calc R 1 . .
C C7 0.8821(8) 0.2507(3) 0.4193(4) 0.0852(15) Uani d . 1 . .
H H7 0.8919 0.2642 0.3537 0.102 Uiso calc R 1 . .
C C5 1.2500 0.5000 0.5431(5) 0.158(5) Uani d S 1 . .
H H5 1.2500 0.5000 0.4741 0.189 Uiso calc SR 1 . .
H H1N 0.735(6) 0.174(3) 0.409(4) 0.14(2) Uiso d . 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'
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
O1 Cd1 O1 3_556 . 101.29(17) ?
O1 Cd1 N1 3_556 3_556 84.54(13) ?
O1 Cd1 N1 . 3_556 111.01(12) ?
O1 Cd1 N1 3_556 . 111.01(12) ?
O1 Cd1 N1 . . 84.54(13) ?
N1 Cd1 N1 3_556 . 156.0(2) ?
O1 Cd1 N3 3_556 . 87.64(13) ?
O1 Cd1 N3 . . 154.52(13) ?
N1 Cd1 N3 3_556 . 93.45(13) ?
N1 Cd1 N3 . . 69.99(13) ?
O1 Cd1 N3 3_556 3_556 154.52(13) ?
O1 Cd1 N3 . 3_556 87.64(13) ?
N1 Cd1 N3 3_556 3_556 69.99(13) ?
N1 Cd1 N3 . 3_556 93.45(13) ?
N3 Cd1 N3 . 3_556 94.41(19) ?
C1 O1 Cd1 . . 124.0(3) ?
C4 C2 C3 . . 118.1(4) ?
C4 C2 C1 . . 121.8(4) ?
C3 C2 C1 . . 120.1(4) ?
N3 C9 C10 . . 122.9(4) ?
N3 C9 C8 . . 114.1(4) ?
C10 C9 C8 . . 123.0(5) ?
C2 C3 C2 . 2_765 122.6(5) ?
C2 C3 H3 . . 118.7 ?
C2 C3 H3 2_765 . 118.7 ?
C13 N3 C9 . . 117.5(4) ?
C13 N3 Cd1 . . 127.0(4) ?
C9 N3 Cd1 . . 115.1(3) ?
C7 N2 C8 . . 107.7(4) ?
C7 N2 H1N . . 119(3) ?
C8 N2 H1N . . 133(3) ?
N3 C13 C12 . . 123.0(5) ?
N3 C13 H13 . . 118.5 ?
C12 C13 H13 . . 118.5 ?
C8 N1 C6 . . 106.5(4) ?
C8 N1 Cd1 . . 116.8(3) ?
C6 N1 Cd1 . . 136.8(3) ?
N1 C8 N2 . . 109.7(4) ?
N1 C8 C9 . . 123.5(4) ?
N2 C8 C9 . . 126.7(5) ?
C7 C6 N1 . . 110.0(4) ?
C7 C6 H6 . . 125.0 ?
N1 C6 H6 . . 125.0 ?
O2 C1 O1 . . 125.7(4) ?
O2 C1 C2 . . 117.9(4) ?
O1 C1 C2 . . 116.4(4) ?
C2 C4 C5 . . 120.4(5) ?
C2 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
C11 C10 C9 . . 118.1(5) ?
C11 C10 H10 . . 121.0 ?
C9 C10 H10 . . 121.0 ?
C10 C11 C12 . . 119.7(6) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C13 C12 C11 . . 119.0(5) ?
C13 C12 H12 . . 120.5 ?
C11 C12 H12 . . 120.5 ?
C6 C7 N2 . . 106.2(4) ?
C6 C7 H7 . . 126.9 ?
N2 C7 H7 . . 126.9 ?
C4 C5 C4 2_765 . 120.5(6) ?
C4 C5 H5 2_765 . 119.7 ?
C4 C5 H5 . . 119.7 ?
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 O1 . 2.257(3) yes
Cd1 N1 . 2.288(4) yes
Cd1 N3 . 2.461(4) yes
O1 C1 . 1.246(5) ?
C2 C4 . 1.370(5) ?
C2 C3 . 1.378(4) ?
C2 C1 . 1.512(6) ?
O2 C1 . 1.243(4) ?
C9 N3 . 1.343(5) ?
C9 C10 . 1.388(6) ?
C9 C8 . 1.439(6) ?
C3 C2 2_765 1.378(4) ?
C3 H3 . 0.9300 ?
N3 C13 . 1.328(6) ?
N2 C7 . 1.373(6) ?
N2 C8 . 1.374(5) ?
N2 H1N . 0.95(5) ?
C13 C12 . 1.360(8) ?
C13 H13 . 0.9300 ?
N1 C8 . 1.330(5) ?
N1 C6 . 1.376(6) ?
C6 C7 . 1.359(7) ?
C6 H6 . 0.9300 ?
C4 C5 . 1.374(5) ?
C4 H4 . 0.9300 ?
C10 C11 . 1.352(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.380(6) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C7 H7 . 0.9300 ?
C5 C4 2_765 1.374(5) ?
C5 H5 . 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
_geom_hbond_publ_flag
N2 H1N O2 8_565 0.95(5) 1.80(5) 2.741(5) 166(5) 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
O1 Cd1 O1 C1 3_556 . . . -109.2(4) ?
N1 Cd1 O1 C1 3_556 . . . -20.8(4) ?
N1 Cd1 O1 C1 . . . . 140.4(4) ?
N3 Cd1 O1 C1 . . . . 142.1(4) ?
N3 Cd1 O1 C1 3_556 . . . 46.7(4) ?
C4 C2 C3 C2 . . . 2_765 -0.1(3) ?
C1 C2 C3 C2 . . . 2_765 -179.3(4) ?
C10 C9 N3 C13 . . . . -0.8(7) ?
C8 C9 N3 C13 . . . . 179.5(4) ?
C10 C9 N3 Cd1 . . . . 172.1(4) ?
C8 C9 N3 Cd1 . . . . -7.6(5) ?
O1 Cd1 N3 C13 3_556 . . . 64.9(4) ?
O1 Cd1 N3 C13 . . . . 176.6(4) ?
N1 Cd1 N3 C13 3_556 . . . -19.4(4) ?
N1 Cd1 N3 C13 . . . . 178.3(4) ?
N3 Cd1 N3 C13 3_556 . . . -89.6(4) ?
O1 Cd1 N3 C9 3_556 . . . -107.2(3) ?
O1 Cd1 N3 C9 . . . . 4.5(5) ?
N1 Cd1 N3 C9 3_556 . . . 168.4(3) ?
N1 Cd1 N3 C9 . . . . 6.2(3) ?
N3 Cd1 N3 C9 3_556 . . . 98.2(3) ?
C9 N3 C13 C12 . . . . -0.1(8) ?
Cd1 N3 C13 C12 . . . . -172.1(5) ?
O1 Cd1 N1 C8 3_556 . . . 75.6(3) ?
O1 Cd1 N1 C8 . . . . 175.6(3) ?
N1 Cd1 N1 C8 3_556 . . . -52.2(3) ?
N3 Cd1 N1 C8 . . . . -3.6(3) ?
N3 Cd1 N1 C8 3_556 . . . -97.1(3) ?
O1 Cd1 N1 C6 3_556 . . . -103.8(5) ?
O1 Cd1 N1 C6 . . . . -3.7(5) ?
N1 Cd1 N1 C6 3_556 . . . 128.4(5) ?
N3 Cd1 N1 C6 . . . . 177.0(5) ?
N3 Cd1 N1 C6 3_556 . . . 83.6(5) ?
C6 N1 C8 N2 . . . . 0.4(5) ?
Cd1 N1 C8 N2 . . . . -179.2(3) ?
C6 N1 C8 C9 . . . . -179.4(4) ?
Cd1 N1 C8 C9 . . . . 1.1(6) ?
C7 N2 C8 N1 . . . . -0.1(6) ?
C7 N2 C8 C9 . . . . 179.6(4) ?
N3 C9 C8 N1 . . . . 4.8(6) ?
C10 C9 C8 N1 . . . . -175.0(4) ?
N3 C9 C8 N2 . . . . -174.9(4) ?
C10 C9 C8 N2 . . . . 5.3(7) ?
C8 N1 C6 C7 . . . . -0.5(6) ?
Cd1 N1 C6 C7 . . . . 178.9(4) ?
Cd1 O1 C1 O2 . . . . 26.3(7) ?
Cd1 O1 C1 C2 . . . . -153.4(3) ?
C4 C2 C1 O2 . . . . -168.9(5) ?
C3 C2 C1 O2 . . . . 10.2(6) ?
C4 C2 C1 O1 . . . . 10.9(7) ?
C3 C2 C1 O1 . . . . -170.0(4) ?
C3 C2 C4 C5 . . . . 0.3(7) ?
C1 C2 C4 C5 . . . . 179.4(4) ?
N3 C9 C10 C11 . . . . 0.7(8) ?
C8 C9 C10 C11 . . . . -179.6(5) ?
C9 C10 C11 C12 . . . . 0.3(9) ?
N3 C13 C12 C11 . . . . 1.1(10) ?
C10 C11 C12 C13 . . . . -1.2(9) ?
N1 C6 C7 N2 . . . . 0.4(6) ?
C8 N2 C7 C6 . . . . -0.2(6) ?
C2 C4 C5 C4 . . . 2_765 -0.1(3) ?
