#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205424.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_7205424
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         'C34 H32 Cd2 N8 O13'
_chemical_formula_sum            'C34 H32 Cd2 N8 O13'
_chemical_formula_weight         985.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 104.087(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2200(18)
_cell_length_b                   18.831(4)
_cell_length_c                   10.750(2)
_cell_measurement_reflns_used    4726
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.23
_cell_volume                     1810.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9751
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.9063
_exptl_absorpt_correction_T_min  0.8058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs, bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0299
_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)+(0.0304P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                2973
_reflns_number_total             3556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00527D.TXT
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205424
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.7717(3) 0.34880(17) 0.2240(3) 0.0250(7) Uani 1 1 d . . .
C2 C 0.7368(3) 0.35205(17) 0.3426(3) 0.0256(7) Uani 1 1 d . . .
H2 H 0.6437 0.3684 0.3489 0.031 Uiso 1 1 calc R . .
C3 C 0.8420(3) 0.33076(16) 0.4512(3) 0.0241(6) Uani 1 1 d . . .
C4 C 0.9835(3) 0.30821(16) 0.4456(3) 0.0255(7) Uani 1 1 d . . .
H4 H 1.0531 0.2938 0.5193 0.031 Uiso 1 1 calc R . .
C5 C 1.0180(3) 0.30780(17) 0.3275(3) 0.0251(7) Uani 1 1 d . . .
C6 C 0.9140(3) 0.32745(16) 0.2171(3) 0.0275(7) Uani 1 1 d . . .
H6 H 0.9392 0.3264 0.1384 0.033 Uiso 1 1 calc R . .
C7 C 0.6588(3) 0.36671(17) 0.1015(3) 0.0277(7) Uani 1 1 d . . .
C8 C 0.9093(3) 0.34792(18) 0.6895(3) 0.0275(7) Uani 1 1 d . . .
H8 H 1.0126 0.3516 0.7033 0.033 Uiso 1 1 calc R . .
C9 C 0.8296(3) 0.35320(18) 0.7784(3) 0.0289(7) Uani 1 1 d . . .
H9 H 0.8696 0.3616 0.8653 0.035 Uiso 1 1 calc R . .
C10 C 0.6714(3) 0.33489(18) 0.5995(3) 0.0307(7) Uani 1 1 d . . .
H10 H 0.5822 0.3282 0.5380 0.037 Uiso 1 1 calc R . .
C11 C 1.2424(4) 0.31564(19) 0.2371(4) 0.0381(8) Uani 1 1 d . . .
H11 H 1.2160 0.3557 0.1861 0.046 Uiso 1 1 calc R . .
C12 C 1.3641(4) 0.27501(19) 0.2473(3) 0.0384(8) Uani 1 1 d . . .
H12 H 1.4378 0.2828 0.2031 0.046 Uiso 1 1 calc R . .
C13 C 1.2415(3) 0.22815(18) 0.3723(3) 0.0321(8) Uani 1 1 d . . .
H13 H 1.2109 0.1984 0.4301 0.039 Uiso 1 1 calc R . .
C14 C 0.1268(3) 0.47314(16) 0.5852(3) 0.0301(7) Uani 1 1 d . . .
C15 C 0.1132(3) 0.47081(17) 0.4526(3) 0.0323(8) Uani 1 1 d . . .
H15 H 0.1897 0.4513 0.4209 0.039 Uiso 1 1 calc R . .
C16 C 0.0115(3) 0.50306(17) 0.6304(3) 0.0330(8) Uani 1 1 d . . .
H16 H 0.0195 0.5053 0.7183 0.040 Uiso 1 1 calc R . .
C17 C 0.2611(3) 0.44129(18) 0.6754(3) 0.0330(8) Uani 1 1 d . . .
Cd1 Cd 0.50825(2) 0.381659(12) 0.83577(2) 0.02648(10) Uani 1 1 d . . .
N1 N 0.6810(3) 0.34449(15) 0.7224(2) 0.0298(6) Uani 1 1 d . . .
N2 N 0.8082(3) 0.33599(13) 0.5742(2) 0.0245(6) Uani 1 1 d . . .
N3 N 1.3649(3) 0.21984(15) 0.3328(3) 0.0337(6) Uani 1 1 d . . .
N4 N 1.1654(3) 0.28599(13) 0.3171(2) 0.0255(6) Uani 1 1 d . . .
O1 O 0.5319(3) 0.38806(13) 0.1034(2) 0.0408(6) Uani 1 1 d . . .
O2 O 0.6991(3) 0.35611(18) 0.0009(2) 0.0547(8) Uani 1 1 d . . .
O3 O 0.2707(3) 0.44206(14) 0.7937(2) 0.0433(6) Uani 1 1 d . . .
O4 O 0.3591(3) 0.41272(15) 0.6290(2) 0.0452(6) Uani 1 1 d . . .
O5 O 0.6066(3) 0.49807(13) 0.8262(3) 0.0508(7) Uani 1 1 d . . .
O6 O 0.4804(7) 0.4743(4) 0.4410(6) 0.0725(19) Uani 0.50 1 d P . .
O7 O 0.8724(3) 0.54421(18) -0.0019(3) 0.0670(9) 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
C2 C1 C6 119.6(3) . . ?
C2 C1 C7 121.8(3) . . ?
C6 C1 C7 118.6(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 N2 119.5(3) . . ?
C4 C3 N2 118.6(3) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 N4 118.4(3) . . ?
C4 C5 N4 120.2(3) . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O1 C7 O2 123.3(3) . . ?
O1 C7 C1 120.8(3) . . ?
O2 C7 C1 115.8(3) . . ?
C9 C8 N2 106.5(3) . . ?
C9 C8 H8 126.7 . . ?
N2 C8 H8 126.7 . . ?
C8 C9 N1 110.0(3) . . ?
C8 C9 H9 125.0 . . ?
N1 C9 H9 125.0 . . ?
N1 C10 N2 111.2(3) . . ?
N1 C10 H10 124.4 . . ?
N2 C10 H10 124.4 . . ?
C12 C11 N4 105.6(3) . . ?
C12 C11 H11 127.2 . . ?
N4 C11 H11 127.2 . . ?
C11 C12 N3 110.5(3) . . ?
C11 C12 H12 124.7 . . ?
N3 C12 H12 124.7 . . ?
N3 C13 N4 110.5(3) . . ?
N3 C13 H13 124.7 . . ?
N4 C13 H13 124.7 . . ?
C16 C14 C15 118.8(3) . . ?
C16 C14 C17 121.1(3) . . ?
C15 C14 C17 120.1(3) . . ?
C16 C15 C14 120.4(3) 3_566 . ?
C16 C15 H15 119.8 3_566 . ?
C14 C15 H15 119.8 . . ?
C15 C16 C14 120.8(3) 3_566 . ?
C15 C16 H16 119.6 3_566 . ?
C14 C16 H16 119.6 . . ?
O4 C17 O3 121.9(3) . . ?
O4 C17 C14 118.4(3) . . ?
O3 C17 C14 119.7(3) . . ?
O2 Cd1 N3 99.77(11) 1_556 4_466 ?
O2 Cd1 N1 81.03(9) 1_556 . ?
N3 Cd1 N1 101.80(10) 4_466 . ?
O2 Cd1 O4 163.88(9) 1_556 . ?
N3 Cd1 O4 89.54(10) 4_466 . ?
N1 Cd1 O4 84.22(9) . . ?
O2 Cd1 O3 139.21(9) 1_556 . ?
N3 Cd1 O3 84.13(9) 4_466 . ?
N1 Cd1 O3 138.34(9) . . ?
O4 Cd1 O3 54.39(8) . . ?
C10 N1 C9 106.0(2) . . ?
C10 N1 Cd1 132.6(2) . . ?
C9 N1 Cd1 118.2(2) . . ?
C10 N2 C8 106.4(3) . . ?
C10 N2 C3 127.4(3) . . ?
C8 N2 C3 126.2(2) . . ?
C13 N3 C12 105.0(3) . . ?
C13 N3 Cd1 128.9(2) . 4_665 ?
C12 N3 Cd1 122.5(2) . 4_665 ?
C13 N4 C11 108.3(3) . . ?
C13 N4 C5 126.1(3) . . ?
C11 N4 C5 125.1(3) . . ?
C7 O2 Cd1 108.3(2) . 1_554 ?
C17 O3 Cd1 91.2(2) . . ?
C17 O4 Cd1 92.4(2) . . ?
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 C2 1.390(4) . ?
C1 C6 1.391(4) . ?
C1 C7 1.505(4) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(4) . ?
C3 N2 1.434(4) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(4) . ?
C5 N4 1.450(4) . ?
C6 H6 0.9300 . ?
C7 O1 1.241(4) . ?
C7 O2 1.243(4) . ?
C8 C9 1.344(4) . ?
C8 N2 1.377(4) . ?
C8 H8 0.9300 . ?
C9 N1 1.365(4) . ?
C9 H9 0.9300 . ?
C10 N1 1.315(4) . ?
C10 N2 1.354(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.341(5) . ?
C11 N4 1.360(4) . ?
C11 H11 0.9300 . ?
C12 N3 1.386(4) . ?
C12 H12 0.9300 . ?
C13 N3 1.317(4) . ?
C13 N4 1.352(4) . ?
C13 H13 0.9300 . ?
C14 C16 1.391(4) . ?
C14 C15 1.401(5) . ?
C14 C17 1.500(4) . ?
C15 C16 1.364(4) 3_566 ?
C15 H15 0.9300 . ?
C16 C15 1.364(4) 3_566 ?
C16 H16 0.9300 . ?
C17 O4 1.255(4) . ?
C17 O3 1.252(4) . ?
Cd1 O2 2.227(2) 1_556 ?
Cd1 N3 2.319(3) 4_466 ?
Cd1 N1 2.336(3) . ?
Cd1 O4 2.385(2) . ?
Cd1 O3 2.411(2) . ?
N3 Cd1 2.319(3) 4_665 ?
O2 Cd1 2.227(2) 1_554 ?
O6 O6 1.565(13) 3_666 ?
