#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/23/2222319.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_2222319
loop_
_publ_author_name
'Li, Bing-Bing'
'Xiao, Bo'
_publ_section_title
catena-Poly[[bis(4-carboxycyclohexanecarboxylato-κ²O¹,O^1'^)cadmium(II)]-μ-1,4-bis(imidazol-1-ylmethyl)benzene-κ²N³:N^3'^]
_journal_coeditor_code           HB2986
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m756
_journal_page_last               m757
_journal_paper_doi               10.1107/S1600536809021618
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C8 H11 O4)2 (C14 H14 N4)]'
_chemical_formula_moiety         'C30 H36 Cd N4 O8'
_chemical_formula_sum            'C30 H36 Cd N4 O8'
_chemical_formula_weight         693.03
_chemical_name_systematic
;
catena-Poly[[bis(4-carboxycyclohexanecarboxylato-
κ²O¹,O^1'^)cadmium(II)]-μ-1,4-bis(imidazol-1-
ylmethyl)benzene-κ²N³:N^3'^]
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   12.6317(5)
_cell_length_b                   19.9697(12)
_cell_length_c                   12.3703(7)
_cell_measurement_reflns_used    3190
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      3.01
_cell_volume                     3120.4(3)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_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  0.1162
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         4.69
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0524
_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)+(0.0575P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                1658
_reflns_number_total             3190
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2986.cif
_cod_data_source_block           I
_cod_database_code               2222319
_cod_database_fobs_code          2222319
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -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
C C1 0.7200(5) 0.1255(3) 0.1946(5) 0.0556(16) Uani d . 1 . .
C C2 0.7134(5) 0.0551(3) 0.1562(5) 0.0703(18) Uani d . 1 . .
H H2 0.6472 0.0495 0.1158 0.084 Uiso calc R 1 . .
C C3 0.8075(6) 0.0347(3) 0.0813(6) 0.089(2) Uani d . 1 . .
H H3A 0.8072 0.0627 0.0172 0.107 Uiso calc R 1 . .
H H3B 0.8738 0.0420 0.1190 0.107 Uiso calc R 1 . .
C C4 0.7998(7) -0.0363(4) 0.0488(6) 0.106(3) Uani d . 1 . .
H H4A 0.8606 -0.0478 0.0045 0.127 Uiso calc R 1 . .
H H4B 0.7367 -0.0427 0.0054 0.127 Uiso calc R 1 . .
C C5 0.7956(5) -0.0833(3) 0.1467(6) 0.082(2) Uani d . 1 . .
H H5 0.7788 -0.1281 0.1192 0.099 Uiso calc R 1 . .
C C6 0.7065(7) -0.0639(4) 0.2243(7) 0.098(2) Uani d . 1 . .
H H6A 0.6387 -0.0729 0.1905 0.118 Uiso calc R 1 . .
H H6B 0.7113 -0.0910 0.2891 0.118 Uiso calc R 1 . .
C C7 0.7123(6) 0.0065(3) 0.2537(6) 0.089(2) Uani d . 1 . .
H H7A 0.7758 0.0137 0.2961 0.107 Uiso calc R 1 . .
H H7B 0.6521 0.0172 0.2992 0.107 Uiso calc R 1 . .
C C8 0.9032(6) -0.0881(3) 0.2022(7) 0.078(2) Uani d . 1 . .
C C9 0.9060(3) 0.2554(3) 0.4765(4) 0.0524(13) Uani d . 1 . .
H H9 0.8851 0.2997 0.4856 0.063 Uiso calc R 1 . .
C C10 0.9221(4) 0.1567(3) 0.4138(5) 0.0657(16) Uani d . 1 . .
H H10 0.9152 0.1192 0.3699 0.079 Uiso calc R 1 . .
C C11 0.9818(5) 0.1601(3) 0.5038(5) 0.0665(18) Uani d . 1 . .
H H11 1.0218 0.1258 0.5339 0.080 Uiso calc R 1 . .
C C12 1.0206(3) 0.2510(3) 0.6389(4) 0.0612(14) Uani d . 1 . .
H H12A 0.9962 0.2257 0.7010 0.073 Uiso calc R 1 . .
H H12B 0.9972 0.2969 0.6481 0.073 Uiso calc R 1 . .
C C13 1.1951(4) 0.2506(5) 0.5441(5) 0.125(4) Uani d . 1 . .
H H13 1.1592 0.2521 0.4785 0.150 Uiso calc R 1 . .
C C14 1.1390(3) 0.2497(3) 0.6368(4) 0.0479(11) Uani d . 1 . .
C C15 1.1954(4) 0.2499(4) 0.7277(5) 0.0693(15) Uani d . 1 . .
H H15 1.1599 0.2498 0.7936 0.083 Uiso calc R 1 . .
N N1 0.8735(3) 0.2166(2) 0.3967(4) 0.0527(11) Uani d . 1 . .
N N2 0.9721(3) 0.2237(2) 0.5420(4) 0.0515(12) Uani d . 1 . .
O O1 0.7903(3) 0.1640(2) 0.1601(3) 0.0683(11) Uani d . 1 . .
O O2 0.6563(3) 0.1466(2) 0.2657(4) 0.0700(12) Uani d . 1 . .
O O3 0.9194(5) -0.0730(3) 0.2950(5) 0.120(2) Uani d . 1 . .
O O4 0.9764(4) -0.1119(2) 0.1406(4) 0.0951(15) Uani d . 1 . .
H H4 1.0323 -0.1134 0.1741 0.143 Uiso calc R 1 . .
Cd Cd1 0.7500 0.2500 0.27740(4) 0.04487(19) Uani d S 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 C1 O2 . . 119.0(5) ?
O1 C1 C2 . . 120.8(5) ?
O2 C1 C2 . . 120.2(6) ?
C1 C2 C7 . . 110.2(5) ?
C1 C2 C3 . . 113.2(5) ?
C7 C2 C3 . . 107.8(5) ?
C1 C2 H2 . . 108.5 ?
C7 C2 H2 . . 108.5 ?
C3 C2 H2 . . 108.5 ?
C4 C3 C2 . . 111.2(6) ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3B . . 109.4 ?
C2 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C3 C4 C5 . . 112.0(6) ?
C3 C4 H4A . . 109.2 ?
C5 C4 H4A . . 109.2 ?
C3 C4 H4B . . 109.2 ?
C5 C4 H4B . . 109.2 ?
H4A C4 H4B . . 107.9 ?
C8 C5 C6 . . 112.9(6) ?
C8 C5 C4 . . 111.2(6) ?
C6 C5 C4 . . 111.5(6) ?
C8 C5 H5 . . 106.9 ?
C6 C5 H5 . . 106.9 ?
C4 C5 H5 . . 106.9 ?
C7 C6 C5 . . 111.5(6) ?
C7 C6 H6A . . 109.3 ?
C5 C6 H6A . . 109.3 ?
C7 C6 H6B . . 109.3 ?
C5 C6 H6B . . 109.3 ?
H6A C6 H6B . . 108.0 ?
C6 C7 C2 . . 114.3(6) ?
C6 C7 H7A . . 108.7 ?
C2 C7 H7A . . 108.7 ?
C6 C7 H7B . . 108.7 ?
C2 C7 H7B . . 108.7 ?
H7A C7 H7B . . 107.6 ?
O3 C8 O4 . . 122.2(7) ?
O3 C8 C5 . . 124.4(7) ?
O4 C8 C5 . . 113.3(7) ?
N1 C9 N2 . . 111.8(6) ?
N1 C9 H9 . . 124.1 ?
N2 C9 H9 . . 124.1 ?
C11 C10 N1 . . 109.7(5) ?
C11 C10 H10 . . 125.2 ?
N1 C10 H10 . . 125.2 ?
C10 C11 N2 . . 106.5(5) ?
C10 C11 H11 . . 126.8 ?
N2 C11 H11 . . 126.8 ?
N2 C12 C14 . . 113.6(4) ?
N2 C12 H12A . . 108.8 ?
C14 C12 H12A . . 108.8 ?
N2 C12 H12B . . 108.8 ?
C14 C12 H12B . . 108.8 ?
H12A C12 H12B . . 107.7 ?
C14 C13 C13 . 2_755 121.7(3) ?
C14 C13 H13 . . 119.2 ?
C13 C13 H13 2_755 . 119.2 ?
C15 C14 C13 . . 115.9(4) ?
C15 C14 C12 . . 121.3(4) ?
C13 C14 C12 . . 122.7(5) ?
C14 C15 C15 . 2_755 122.4(3) ?
C14 C15 H15 . . 118.8 ?
C15 C15 H15 2_755 . 118.8 ?
C9 N1 C10 . . 105.1(5) ?
C9 N1 Cd1 . . 122.2(4) ?
C10 N1 Cd1 . . 132.5(4) ?
C9 N2 C11 . . 106.9(5) ?
C9 N2 C12 . . 126.2(5) ?
C11 N2 C12 . . 126.8(5) ?
C1 O1 Cd1 . . 94.9(3) ?
C1 O2 Cd1 . . 90.9(3) ?
C8 O4 H4 . . 109.5 ?
N1 Cd1 N1 . 2_655 97.9(2) ?
N1 Cd1 O1 . . 92.24(16) ?
N1 Cd1 O1 2_655 . 141.92(15) ?
N1 Cd1 O1 . 2_655 141.92(15) ?
N1 Cd1 O1 2_655 2_655 92.24(16) ?
O1 Cd1 O1 . 2_655 102.0(2) ?
N1 Cd1 O2 . . 97.33(15) ?
N1 Cd1 O2 2_655 . 87.24(15) ?
O1 Cd1 O2 . . 55.00(14) y
O1 Cd1 O2 2_655 . 119.83(15) ?
N1 Cd1 O2 . 2_655 87.24(15) ?
N1 Cd1 O2 2_655 2_655 97.33(15) ?
O1 Cd1 O2 . 2_655 119.83(15) ?
O1 Cd1 O2 2_655 2_655 55.00(14) ?
O2 Cd1 O2 . 2_655 173.1(2) ?
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
C1 O1 . 1.250(6) ?
C1 O2 . 1.265(6) ?
C1 C2 . 1.487(8) ?
C1 Cd1 . 2.716(6) ?
C2 C7 . 1.548(8) ?
C2 C3 . 1.561(8) ?
C2 H2 . 0.9800 ?
C3 C4 . 1.478(9) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.533(10) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C8 . 1.526(9) ?
C5 C6 . 1.529(9) ?
C5 H5 . 0.9800 ?
C6 C7 . 1.453(9) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 O3 . 1.205(8) ?
C8 O4 . 1.288(8) ?
C9 N1 . 1.320(7) ?
C9 N2 . 1.325(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.347(8) ?
C10 N1 . 1.361(6) ?
C10 H10 . 0.9300 ?
C11 N2 . 1.360(7) ?
C11 H11 . 0.9300 ?
C12 N2 . 1.453(7) ?
C12 C14 . 1.496(6) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.347(7) ?
C13 C13 2_755 1.388(11) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.331(7) ?
C15 C15 2_755 1.379(10) ?
C15 H15 . 0.9300 ?
O4 H4 . 0.8200 ?
Cd1 N1 . 2.249(4) y
Cd1 O1 . 2.306(4) y
Cd1 O2 . 2.384(4) y
Cd1 N1 2_655 2.249(4) ?
Cd1 O1 2_655 2.306(4) ?
Cd1 O2 2_655 2.384(4) ?
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
O4 H4 O2 3 0.82 1.86 2.644(6) 161
