#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:13:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 180066 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/12/7051219.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_7051219
loop_
_publ_author_name
'Sui, Bin'
'Fan, Jian'
'Okamura, Taka-aki'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Anion exchange properties of a two-dimensional coordination framework
 of cadmium(II) with 1,3-bis(imidazol-1-ylmethyl)-5-methylbenzene
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1379
_journal_page_last               1381
_journal_paper_doi               10.1039/b106750h
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'C32 H40 Cd Cl2 N8 O10 '
_chemical_formula_sum            'C32 H40 Cd Cl2 N8 O10'
_chemical_formula_weight         880.02
_chemical_name_systematic
;
[Cd(L2)2(MeOH)2](ClO4)2
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Tue May 1 21:20:25 2001'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.289(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0362(6)
_cell_length_b                   8.7731(4)
_cell_length_c                   16.8340(6)
_cell_measurement_reflns_used    12349
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1838.28(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7898
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0355
_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)+(0.0551P)²+0.1930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                3278
_reflns_number_total             4220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106750h.txt
_cod_data_source_block           '[Cd(dimb)2(MeOH)2](ClO4)2'
_cod_database_code               7051219
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cd1 Cd 0.5000 0.5000 0.5000 0.02340(9) Uani 1 2 d S . .
Cl1 Cl 0.91960(6) 0.60957(9) 0.68919(5) 0.04346(18) Uani 1 1 d . . .
O1 O 0.62421(17) 0.6195(3) 0.61760(13) 0.0451(5) Uani 1 1 d . . .
H17 H 0.685(3) 0.600(4) 0.629(2) 0.054 Uiso 1 1 d . . .
O2 O 0.8312(2) 0.5078(3) 0.6575(2) 0.0714(9) Uani 1 1 d . . .
O3 O 0.8811(2) 0.7615(3) 0.69357(17) 0.0647(7) Uani 1 1 d . . .
O4 O 0.9796(3) 0.5635(4) 0.77069(17) 0.0790(9) Uani 1 1 d . . .
O5 O 0.9855(2) 0.6064(4) 0.63514(19) 0.0825(9) Uani 1 1 d . . .
N11 N 0.64532(18) 0.0430(2) 0.51292(13) 0.0263(4) Uani 1 1 d . . .
N12 N 0.57853(17) 0.2625(2) 0.53810(12) 0.0273(4) Uani 1 1 d . . .
N31 N 0.31262(17) 0.4153(2) 0.67647(12) 0.0275(4) Uani 1 1 d . . .
N32 N 0.38075(18) 0.4778(2) 0.57621(13) 0.0270(5) Uani 1 1 d . . .
C1 C 0.7519(2) -0.0713(3) 0.42814(15) 0.0268(5) Uani 1 1 d . . .
C2 C 0.7373(2) 0.0277(3) 0.36084(16) 0.0258(5) Uani 1 1 d . . .
H1 H 0.6714 0.0814 0.3402 0.031 Uiso 1 1 calc R . .
C3 C 0.8181(2) 0.0481(3) 0.32391(15) 0.0277(5) Uani 1 1 d . . .
C4 C 0.9139(2) -0.0323(3) 0.35395(17) 0.0317(6) Uani 1 1 d . . .
H2 H 0.9694 -0.0176 0.3288 0.038 Uiso 1 1 calc R . .
C5 C 0.9300(2) -0.1339(3) 0.42023(16) 0.0308(6) Uani 1 1 d . . .
C6 C 0.8474(2) -0.1511(3) 0.45697(16) 0.0299(5) Uani 1 1 d . . .
H3 H 0.8571 -0.2190 0.5026 0.036 Uiso 1 1 calc R . .
C10 C 0.6106(3) 0.6601(5) 0.6962(2) 0.0648(11) Uani 1 1 d . . .
H18 H 0.5344 0.6796 0.6892 0.078 Uiso 1 1 calc R . .
H19 H 0.6524 0.7521 0.7174 0.078 Uiso 1 1 calc R . .
H20 H 0.6357 0.5763 0.7357 0.078 Uiso 1 1 calc R . .
C11 C 0.6630(2) -0.0923(3) 0.46688(17) 0.0305(6) Uani 1 1 d . . .
H4 H 0.5957 -0.1164 0.4226 0.037 Uiso 1 1 calc R . .
H5 H 0.6803 -0.1803 0.5054 0.037 Uiso 1 1 calc R . .
C12 C 0.5729(2) 0.1527(3) 0.48328(16) 0.0278(5) Uani 1 1 d . . .
H11 H 0.5231 0.1517 0.4291 0.033 Uiso 1 1 calc R . .
C13 C 0.6599(2) 0.2196(3) 0.60674(16) 0.0351(6) Uani 1 1 d . . .
H12 H 0.6835 0.2760 0.6571 0.042 Uiso 1 1 calc R . .
C14 C 0.7021(2) 0.0839(3) 0.59215(16) 0.0374(6) Uani 1 1 d . . .
H13 H 0.7593 0.0291 0.6294 0.045 Uiso 1 1 calc R . .
C31 C 0.8021(2) 0.1585(3) 0.25196(16) 0.0332(6) Uani 1 1 d . . .
H6 H 0.7299 0.2049 0.2396 0.040 Uiso 1 1 calc R . .
H7 H 0.8558 0.2413 0.2685 0.040 Uiso 1 1 calc R . .
C32 C 0.3957(2) 0.4003(3) 0.64572(15) 0.0278(5) Uani 1 1 d . . .
H14 H 0.4578 0.3410 0.6709 0.033 Uiso 1 1 calc R . .
C33 C 0.2814(2) 0.5466(3) 0.56160(17) 0.0311(6) Uani 1 1 d . . .
H15 H 0.2483 0.6106 0.5156 0.037 Uiso 1 1 calc R . .
C34 C 0.2385(2) 0.5085(3) 0.62288(18) 0.0330(6) Uani 1 1 d . . .
H16 H 0.1710 0.5397 0.6279 0.040 Uiso 1 1 calc R . .
C51 C 1.0326(2) -0.2231(4) 0.4513(2) 0.0442(7) Uani 1 1 d . . .
H8 H 1.0940 -0.1536 0.4617 0.053 Uiso 1 1 calc R . .
H9 H 1.0366 -0.2986 0.4095 0.053 Uiso 1 1 calc R . .
H10 H 1.0341 -0.2753 0.5031 0.053 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N32 Cd1 N32 180.0 3_666 . ?
N32 Cd1 N12 94.91(7) 3_666 3_666 ?
N32 Cd1 N12 85.09(7) . 3_666 ?
N32 Cd1 N12 85.09(7) 3_666 . ?
N32 Cd1 N12 94.90(7) . . ?
N12 Cd1 N12 180.00(10) 3_666 . ?
N32 Cd1 O1 91.21(8) 3_666 . ?
N32 Cd1 O1 88.79(8) . . ?
N12 Cd1 O1 88.28(8) 3_666 . ?
N12 Cd1 O1 91.72(8) . . ?
N32 Cd1 O1 88.79(8) 3_666 3_666 ?
N32 Cd1 O1 91.21(8) . 3_666 ?
N12 Cd1 O1 91.72(8) 3_666 3_666 ?
N12 Cd1 O1 88.28(8) . 3_666 ?
O1 Cd1 O1 180.0 . 3_666 ?
O4 Cl1 O5 110.3(2) . . ?
O4 Cl1 O2 109.5(2) . . ?
O5 Cl1 O2 108.75(19) . . ?
O4 Cl1 O3 108.38(18) . . ?
O5 Cl1 O3 109.72(19) . . ?
O2 Cl1 O3 110.13(17) . . ?
C10 O1 Cd1 129.4(2) . . ?
C10 O1 H17 103(3) . . ?
Cd1 O1 H17 120(3) . . ?
C12 N11 C14 107.1(2) . . ?
C12 N11 C11 126.0(2) . . ?
C14 N11 C11 126.9(2) . . ?
C12 N12 C13 104.9(2) . . ?
C12 N12 Cd1 122.14(16) . . ?
C13 N12 Cd1 130.26(17) . . ?
C32 N31 C34 107.2(2) . . ?
C32 N31 C31 125.8(2) . 4_566 ?
C34 N31 C31 126.9(2) . 4_566 ?
C32 N32 C33 105.5(2) . . ?
C32 N32 Cd1 126.42(17) . . ?
C33 N32 Cd1 128.08(17) . . ?
C6 C1 C2 119.4(2) . . ?
C6 C1 C11 121.0(2) . . ?
C2 C1 C11 119.6(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H1 119.8 . . ?
C1 C2 H1 119.8 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 C31 120.0(2) . . ?
C4 C3 C31 120.6(2) . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 H2 119.3 . . ?
C5 C4 H2 119.3 . . ?
C4 C5 C6 118.0(2) . . ?
C4 C5 C51 121.3(3) . . ?
C6 C5 C51 120.7(3) . . ?
C1 C6 C5 121.3(2) . . ?
C1 C6 H3 119.3 . . ?
C5 C6 H3 119.3 . . ?
O1 C10 H18 109.5 . . ?
O1 C10 H19 109.5 . . ?
H18 C10 H19 109.5 . . ?
O1 C10 H20 109.5 . . ?
H18 C10 H20 109.5 . . ?
H19 C10 H20 109.5 . . ?
N11 C11 C1 113.0(2) . . ?
N11 C11 H4 109.0 . . ?
C1 C11 H4 109.0 . . ?
N11 C11 H5 109.0 . . ?
C1 C11 H5 109.0 . . ?
H4 C11 H5 107.8 . . ?
N12 C12 N11 112.2(2) . . ?
N12 C12 H11 123.9 . . ?
N11 C12 H11 123.9 . . ?
C14 C13 N12 109.9(2) . . ?
C14 C13 H12 125.0 . . ?
N12 C13 H12 125.0 . . ?
C13 C14 N11 105.9(2) . . ?
C13 C14 H13 127.1 . . ?
N11 C14 H13 127.1 . . ?
N31 C31 C3 112.6(2) 4_665 . ?
N31 C31 H6 109.1 4_665 . ?
C3 C31 H6 109.1 . . ?
N31 C31 H7 109.1 4_665 . ?
C3 C31 H7 109.1 . . ?
H6 C31 H7 107.8 . . ?
N32 C32 N31 111.7(2) . . ?
N32 C32 H14 124.1 . . ?
N31 C32 H14 124.1 . . ?
C34 C33 N32 109.5(2) . . ?
C34 C33 H15 125.2 . . ?
N32 C33 H15 125.2 . . ?
C33 C34 N31 106.1(2) . . ?
C33 C34 H16 126.9 . . ?
N31 C34 H16 126.9 . . ?
C5 C51 H8 109.5 . . ?
C5 C51 H9 109.5 . . ?
H8 C51 H9 109.5 . . ?
C5 C51 H10 109.5 . . ?
H8 C51 H10 109.5 . . ?
H9 C51 H10 109.5 . . ?
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
Cd1 N32 2.299(2) 3_666 ?
Cd1 N32 2.299(2) . ?
Cd1 N12 2.326(2) 3_666 ?
Cd1 N12 2.326(2) . ?
Cd1 O1 2.395(2) . ?
Cd1 O1 2.395(2) 3_666 ?
Cl1 O4 1.421(3) . ?
Cl1 O5 1.425(3) . ?
Cl1 O2 1.430(3) . ?
Cl1 O3 1.434(3) . ?
O1 C10 1.431(4) . ?
O1 H17 0.78(4) . ?
N11 C12 1.337(3) . ?
N11 C14 1.367(3) . ?
N11 C11 1.473(3) . ?
N12 C12 1.321(3) . ?
N12 C13 1.369(3) . ?
N31 C32 1.338(3) . ?
N31 C34 1.377(3) . ?
N31 C31 1.468(3) 4_566 ?
N32 C32 1.317(3) . ?
N32 C33 1.383(3) . ?
C1 C6 1.385(4) . ?
C1 C2 1.395(4) . ?
C1 C11 1.500(3) . ?
C2 C3 1.385(4) . ?
C2 H1 0.9500 . ?
C3 C4 1.392(4) . ?
C3 C31 1.516(4) . ?
C4 C5 1.394(4) . ?
C4 H2 0.9500 . ?
C5 C6 1.400(4) . ?
C5 C51 1.503(4) . ?
C6 H3 0.9500 . ?
C10 H18 0.9800 . ?
C10 H19 0.9800 . ?
C10 H20 0.9800 . ?
C11 H4 0.9900 . ?
C11 H5 0.9900 . ?
C12 H11 0.9500 . ?
C13 C14 1.364(4) . ?
C13 H12 0.9500 . ?
C14 H13 0.9500 . ?
C31 N31 1.468(3) 4_665 ?
C31 H6 0.9900 . ?
C31 H7 0.9900 . ?
C32 H14 0.9500 . ?
C33 C34 1.353(4) . ?
C33 H15 0.9500 . ?
C34 H16 0.9500 . ?
C51 H8 0.9800 . ?
C51 H9 0.9800 . ?
C51 H10 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N32 Cd1 O1 C10 176.4(3) 3_666 . . . ?
N32 Cd1 O1 C10 -3.6(3) . . . . ?
N12 Cd1 O1 C10 81.5(3) 3_666 . . . ?
N12 Cd1 O1 C10 -98.5(3) . . . . ?
O1 Cd1 O1 C10 -14(57) 3_666 . . . ?
N32 Cd1 N12 C12 -63.53(19) 3_666 . . . ?
N32 Cd1 N12 C12 116.47(19) . . . . ?
N12 Cd1 N12 C12 148(7) 3_666 . . . ?
O1 Cd1 N12 C12 -154.6(2) . . . . ?
O1 Cd1 N12 C12 25.4(2) 3_666 . . . ?
N32 Cd1 N12 C13 95.0(2) 3_666 . . . ?
N32 Cd1 N12 C13 -85.0(2) . . . . ?
N12 Cd1 N12 C13 -53(7) 3_666 . . . ?
O1 Cd1 N12 C13 4.0(2) . . . . ?
O1 Cd1 N12 C13 -176.0(2) 3_666 . . . ?
N32 Cd1 N32 C32 17(6) 3_666 . . . ?
N12 Cd1 N32 C32 -150.1(2) 3_666 . . . ?
N12 Cd1 N32 C32 29.9(2) . . . . ?
O1 Cd1 N32 C32 -61.7(2) . . . . ?
O1 Cd1 N32 C32 118.3(2) 3_666 . . . ?
N32 Cd1 N32 C33 -166(6) 3_666 . . . ?
N12 Cd1 N32 C33 27.0(2) 3_666 . . . ?
N12 Cd1 N32 C33 -153.0(2) . . . . ?
O1 Cd1 N32 C33 115.3(2) . . . . ?
O1 Cd1 N32 C33 -64.7(2) 3_666 . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C11 C1 C2 C3 -179.7(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C3 C31 -178.7(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C31 C3 C4 C5 179.8(2) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C3 C4 C5 C51 178.7(3) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C11 C1 C6 C5 178.9(2) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C51 C5 C6 C1 -179.1(2) . . . . ?
C12 N11 C11 C1 95.4(3) . . . . ?
C14 N11 C11 C1 -81.6(3) . . . . ?
C6 C1 C11 N11 111.3(3) . . . . ?
C2 C1 C11 N11 -70.1(3) . . . . ?
C13 N12 C12 N11 0.1(3) . . . . ?
Cd1 N12 C12 N11 163.32(16) . . . . ?
C14 N11 C12 N12 -0.1(3) . . . . ?
C11 N11 C12 N12 -177.6(2) . . . . ?
C12 N12 C13 C14 -0.1(3) . . . . ?
Cd1 N12 C13 C14 -161.4(2) . . . . ?
N12 C13 C14 N11 0.0(3) . . . . ?
C12 N11 C14 C13 0.1(3) . . . . ?
C11 N11 C14 C13 177.6(2) . . . . ?
C2 C3 C31 N31 -121.5(3) . . . 4_665 ?
C4 C3 C31 N31 59.0(3) . . . 4_665 ?
C33 N32 C32 N31 -0.2(3) . . . . ?
Cd1 N32 C32 N31 177.45(15) . . . . ?
C34 N31 C32 N32 0.3(3) . . . . ?
C31 N31 C32 N32 178.6(2) 4_566 . . . ?
C32 N32 C33 C34 -0.1(3) . . . . ?
Cd1 N32 C33 C34 -177.63(18) . . . . ?
N32 C33 C34 N31 0.3(3) . . . . ?
C32 N31 C34 C33 -0.4(3) . . . . ?
C31 N31 C34 C33 -178.6(2) 4_566 . . . ?
