#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205423.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7205423
loop_
_publ_author_name
'Su, Zhi'
'Zhao, Yue'
'Chen, Min'
'Sun, Wei-Yin'
_publ_section_title
;
 Anion- and auxiliary ligand-directed synthesis of cadmium(ii)
 complexes with 3,5-di(1H-imidazol-1-yl)benzoate
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1539
_journal_paper_doi               10.1039/c0ce00527d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C21 H14 Cd N4 O7'
_chemical_formula_sum            'C21 H14 Cd N4 O7'
_chemical_formula_weight         546.76
_chemical_name_systematic
;
?
;
_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                93.501(4)
_cell_angle_beta                 98.322(3)
_cell_angle_gamma                108.989(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5092(16)
_cell_length_b                   10.629(2)
_cell_length_c                   13.198(3)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.43
_cell_volume                     979.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4815
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.8918
_exptl_absorpt_correction_T_min  0.7994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,bruker(2000)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0282
_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)+(0.0324P)²+1.1321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                3269
_reflns_number_total             3364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00527D.TXT
_cod_data_source_block           1
_cod_database_code               7205423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0411(4) 0.8607(3) 0.8180(2) 0.0254(6) Uani 1 1 d . . .
C2 C 1.0955(4) 0.8477(3) 0.9211(2) 0.0268(6) Uani 1 1 d . . .
H15 H 1.1873 0.9189 0.9641 0.032 Uiso 1 1 calc R . .
C3 C 1.0120(4) 0.7281(3) 0.9591(2) 0.0259(6) Uani 1 1 d . . .
C4 C 0.8819(4) 0.6182(3) 0.8964(2) 0.0270(6) Uani 1 1 d . . .
H13 H 0.8312 0.5370 0.9222 0.032 Uiso 1 1 calc R . .
C5 C 0.8291(4) 0.6327(3) 0.7939(2) 0.0243(6) Uani 1 1 d . . .
C6 C 0.9069(4) 0.7528(3) 0.7552(2) 0.0262(6) Uani 1 1 d . . .
H11 H 0.8687 0.7609 0.6864 0.031 Uiso 1 1 calc R . .
C7 C 1.1208(4) 0.9943(3) 0.7773(2) 0.0263(6) Uani 1 1 d . . .
C8 C 1.2301(5) 0.7702(3) 1.1309(2) 0.0358(7) Uani 1 1 d . . .
H18 H 1.3488 0.8010 1.1106 0.043 Uiso 1 1 calc R . .
C9 C 1.1956(5) 0.7645(3) 1.2282(2) 0.0336(7) Uani 1 1 d . . .
H17 H 1.2889 0.7901 1.2872 0.040 Uiso 1 1 calc R . .
C10 C 0.9225(5) 0.6906(3) 1.1287(2) 0.0306(7) Uani 1 1 d . . .
H16 H 0.7915 0.6561 1.1046 0.037 Uiso 1 1 calc R . .
C11 C 0.6852(5) 0.4935(3) 0.6242(2) 0.0333(7) Uani 1 1 d . . .
H20 H 0.7738 0.5384 0.5847 0.040 Uiso 1 1 calc R . .
C12 C 0.5255(5) 0.3868(3) 0.5912(2) 0.0340(7) Uani 1 1 d . . .
H21 H 0.4849 0.3452 0.5238 0.041 Uiso 1 1 calc R . .
C13 C 0.5346(4) 0.4321(3) 0.7531(2) 0.0270(6) Uani 1 1 d . . .
H19 H 0.5050 0.4299 0.8191 0.032 Uiso 1 1 calc R . .
C14 C 0.7327(5) 1.2486(3) 0.3877(2) 0.0290(7) Uani 1 1 d . . .
C15 C 0.5817(5) 1.1376(3) 0.3371(2) 0.0343(7) Uani 1 1 d . . .
H6 H 0.5383 1.0617 0.3704 0.041 Uiso 1 1 calc R . .
C16 C 0.4959(5) 1.1397(3) 0.2376(2) 0.0340(7) Uani 1 1 d . . .
H7 H 0.3952 1.0651 0.2043 0.041 Uiso 1 1 calc R . .
C17 C 0.5593(4) 1.2527(3) 0.1873(2) 0.0295(7) Uani 1 1 d . . .
C18 C 0.7021(5) 1.3660(3) 0.2404(2) 0.0296(7) Uani 1 1 d . . .
H3 H 0.7406 1.4437 0.2085 0.036 Uiso 1 1 calc R . .
C19 C 0.7873(5) 1.3643(3) 0.3399(2) 0.0305(7) Uani 1 1 d . . .
H4 H 0.8817 1.4411 0.3751 0.037 Uiso 1 1 calc R . .
C20 C 0.8504(5) 1.2378(3) 0.4874(2) 0.0312(7) Uani 1 1 d . . .
C21 C 0.4850(5) 1.2546(3) 0.0768(2) 0.0325(7) Uani 1 1 d . . .
Cd1 Cd 1.12367(3) 1.21198(2) 0.641054(15) 0.02569(9) Uani 1 1 d . . .
H2 H 0.342(7) 1.137(5) -0.027(4) 0.064(14) Uiso 1 1 d . . .
N1 N 1.0015(4) 0.7153(3) 1.2271(2) 0.0323(6) Uani 1 1 d . . .
N2 N 1.0553(4) 0.7213(2) 1.06812(19) 0.0264(5) Uani 1 1 d . . .
N3 N 0.4308(4) 0.3486(2) 0.67283(19) 0.0279(5) Uani 1 1 d . . .
N4 N 0.6911(3) 0.5223(2) 0.72709(18) 0.0254(5) Uani 1 1 d . . .
O1 O 1.2440(3) 1.0903(2) 0.83414(17) 0.0376(5) Uani 1 1 d . . .
O2 O 1.0535(3) 1.0021(2) 0.68523(16) 0.0340(5) Uani 1 1 d . . .
O3 O 0.7911(4) 1.1378(2) 0.53459(17) 0.0388(6) Uani 1 1 d . . .
O4 O 1.0108(3) 1.3272(2) 0.51663(18) 0.0397(6) Uani 1 1 d . . .
O5 O 0.3699(5) 1.1360(3) 0.0327(2) 0.0550(8) Uani 1 1 d . . .
O6 O 0.5265(4) 1.3521(2) 0.03133(19) 0.0454(6) Uani 1 1 d . . .
O7 O 1.2099(3) 1.1191(2) 0.49401(17) 0.0360(5) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.2(3) . . ?
C6 C1 C7 120.7(3) . . ?
C2 C1 C7 119.9(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H15 120.3 . . ?
C1 C2 H15 120.3 . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 N2 119.6(3) . . ?
C2 C3 N2 118.5(3) . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 H13 121.0 . . ?
C5 C4 H13 121.0 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 N4 119.3(3) . . ?
C4 C5 N4 119.7(3) . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H11 119.8 . . ?
C5 C6 H11 119.8 . . ?
O1 C7 O2 123.2(3) . . ?
O1 C7 C1 120.2(3) . . ?
O2 C7 C1 116.6(3) . . ?
C9 C8 N2 106.2(3) . . ?
C9 C8 H18 126.9 . . ?
N2 C8 H18 126.9 . . ?
C8 C9 N1 109.9(3) . . ?
C8 C9 H17 125.1 . . ?
N1 C9 H17 125.1 . . ?
N1 C10 N2 111.3(3) . . ?
N1 C10 H16 124.3 . . ?
N2 C10 H16 124.3 . . ?
C12 C11 N4 106.2(3) . . ?
C12 C11 H20 126.9 . . ?
N4 C11 H20 126.9 . . ?
C11 C12 N3 109.7(3) . . ?
C11 C12 H21 125.1 . . ?
N3 C12 H21 125.1 . . ?
N3 C13 N4 111.0(3) . . ?
N3 C13 H19 124.5 . . ?
N4 C13 H19 124.5 . . ?
C19 C14 C15 119.2(3) . . ?
C19 C14 C20 120.1(3) . . ?
C15 C14 C20 120.3(3) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H6 119.8 . . ?
C14 C15 H6 119.8 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H7 119.9 . . ?
C17 C16 H7 119.9 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 C21 122.1(3) . . ?
C18 C17 C21 118.7(3) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H3 119.7 . . ?
C17 C18 H3 119.7 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H4 119.9 . . ?
C14 C19 H4 119.9 . . ?
O3 C20 O4 122.5(3) . . ?
O3 C20 C14 119.6(3) . . ?
O4 C20 C14 117.8(3) . . ?
O6 C21 O5 123.1(3) . . ?
O6 C21 C17 124.6(3) . . ?
O5 C21 C17 112.2(3) . . ?
N3 Cd1 O2 118.80(9) 1_665 . ?
N3 Cd1 N1 102.82(10) 1_665 2_777 ?
O2 Cd1 N1 93.78(9) . 2_777 ?
N3 Cd1 O4 97.33(9) 1_665 . ?
O2 Cd1 O4 139.09(8) . . ?
N1 Cd1 O4 96.33(9) 2_777 . ?
N3 Cd1 O7 84.81(9) 1_665 . ?
O2 Cd1 O7 83.63(8) . . ?
N1 Cd1 O7 172.23(9) 2_777 . ?
O4 Cd1 O7 81.09(8) . . ?
N3 Cd1 O3 150.48(8) 1_665 . ?
O2 Cd1 O3 87.51(8) . . ?
N1 Cd1 O3 87.37(9) 2_777 . ?
O4 Cd1 O3 53.64(8) . . ?
O7 Cd1 O3 85.20(8) . . ?
C10 N1 C9 105.2(3) . . ?
C10 N1 Cd1 125.8(2) . 2_777 ?
C9 N1 Cd1 119.7(2) . 2_777 ?
C10 N2 C8 107.4(3) . . ?
C10 N2 C3 123.5(3) . . ?
C8 N2 C3 127.7(3) . . ?
C13 N3 C12 105.7(3) . . ?
C13 N3 Cd1 132.2(2) . 1_445 ?
C12 N3 Cd1 119.6(2) . 1_445 ?
C13 N4 C11 107.4(2) . . ?
C13 N4 C5 126.1(2) . . ?
C11 N4 C5 126.4(2) . . ?
C7 O2 Cd1 114.87(18) . . ?
C20 O3 Cd1 86.9(2) . . ?
C20 O4 Cd1 96.08(19) . . ?
C21 O5 H2 111(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.382(4) . ?
C1 C2 1.391(4) . ?
C1 C7 1.516(4) . ?
C2 C3 1.383(4) . ?
C2 H15 0.9300 . ?
C3 C4 1.382(4) . ?
C3 N2 1.440(4) . ?
C4 C5 1.386(4) . ?
C4 H13 0.9300 . ?
C5 C6 1.383(4) . ?
C5 N4 1.430(4) . ?
C6 H11 0.9300 . ?
C7 O1 1.245(4) . ?
C7 O2 1.266(4) . ?
C8 C9 1.347(5) . ?
C8 N2 1.367(4) . ?
C8 H18 0.9300 . ?
C9 N1 1.377(4) . ?
C9 H17 0.9300 . ?
C10 N1 1.319(4) . ?
C10 N2 1.338(4) . ?
C10 H16 0.9300 . ?
C11 C12 1.348(5) . ?
C11 N4 1.365(4) . ?
C11 H20 0.9300 . ?
C12 N3 1.385(4) . ?
C12 H21 0.9300 . ?
C13 N3 1.309(4) . ?
C13 N4 1.357(4) . ?
C13 H19 0.9300 . ?
C14 C19 1.386(4) . ?
C14 C15 1.392(5) . ?
C14 C20 1.507(4) . ?
C15 C16 1.381(4) . ?
C15 H6 0.9300 . ?
C16 C17 1.388(4) . ?
C16 H7 0.9300 . ?
C17 C18 1.390(4) . ?
C17 C21 1.489(4) . ?
C18 C19 1.380(4) . ?
C18 H3 0.9300 . ?
C19 H4 0.9300 . ?
C20 O3 1.253(4) . ?
C20 O4 1.256(4) . ?
C21 O6 1.205(4) . ?
C21 O5 1.315(4) . ?
Cd1 N3 2.252(3) 1_665 ?
Cd1 O2 2.253(2) . ?
Cd1 N1 2.300(3) 2_777 ?
Cd1 O4 2.331(2) . ?
Cd1 O7 2.388(2) . ?
Cd1 O3 2.530(3) . ?
N1 Cd1 2.300(3) 2_777 ?
N3 Cd1 2.252(2) 1_445 ?
O5 H2 0.79(5) . ?
