#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180334 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200327.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_7200327
loop_
_publ_author_name
'Xu, Guan-Cheng'
'Hua, Qin'
'Okamura, Taka-aki'
'Bai, Zheng-Shuai'
'Ding, Yu-Jie'
'Huang, Yong-Qing'
'Liu, Guang-Xiang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Cadmium(ii) coordination polymers with flexible tetradentate ligand
 1,2,4,5-tetrakis(imidazol-1-ylmethyl)benzene: anion effect and
 reversible anion exchange property
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              261
_journal_paper_doi               10.1039/b813220h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C66 H70 B4 Cd2 F16 N24 O2 '
_chemical_formula_sum            'C66 H70 B4 Cd2 F16 N24 O2'
_chemical_formula_weight         1803.50
_chemical_name_common            (Cd2(L)3)(BF4)4-2(H2O)
_chemical_name_systematic
;
[Cd2(L)3](BF4)4-2(H2O)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Sun Jul 1 14:18:33 2007'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.218(5)
_cell_length_b                   21.218(5)
_cell_length_c                   15.259(4)
_cell_measurement_reflns_used    10850
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     5949(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18998
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2730
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0410
_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)+(0.0420P)²+26.3075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                2411
_reflns_number_total             3031
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b813220h.txt
_cod_data_source_block           3
_cod_original_cell_volume        5949(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7200327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.0000 0.0000 0.0000 0.01954(14) Uani 1 6 d S . .
Cd2 Cd 0.0000 0.0000 0.5000 0.03089(16) Uani 1 6 d S . .
F1 F 0.3912(3) 0.3081(3) 0.3389(5) 0.124(2) Uani 0.67 1 d P . .
F2 F 0.4702(2) 0.4076(4) 0.4055(3) 0.121(2) Uani 0.67 1 d P . .
F3 F 0.3583(2) 0.3440(4) 0.4556(3) 0.135(3) Uani 0.67 1 d PU . .
F4 F 0.3772(2) 0.4040(2) 0.3335(3) 0.0735(11) Uani 0.67 1 d P . .
O1 O 0.3788(7) 0.2530(8) 0.2750(9) 0.038(3) Uani 0.17 1 d PU . .
O2 O 0.5137(8) 0.4919(9) 0.4553(10) 0.050(4) Uani 0.17 1 d PU . .
N11 N 0.07582(14) 0.20983(13) 0.14198(15) 0.0273(5) Uani 1 1 d . . .
N12 N 0.02033(13) 0.09891(13) 0.08844(15) 0.0260(5) Uani 1 1 d . . .
N21 N 0.17681(13) 0.16347(13) 0.32731(16) 0.0272(5) Uani 1 1 d . . .
N22 N 0.10297(14) 0.07179(13) 0.41154(18) 0.0330(6) Uani 1 1 d . . .
C1 C 0.14991(16) 0.30920(15) 0.24603(18) 0.0277(6) Uani 1 1 d . . .
C2 C 0.18282(16) 0.28130(15) 0.29985(18) 0.0270(6) Uani 1 1 d . . .
C3 C 0.19942(16) 0.30602(15) 0.38670(19) 0.0289(6) Uani 1 1 d . . .
H1 H 0.2222 0.2872 0.4234 0.035 Uiso 1 1 calc R . .
C11 C 0.13088(19) 0.28742(16) 0.15133(19) 0.0332(7) Uani 1 1 d . . .
H2 H 0.1121 0.3174 0.1247 0.040 Uiso 1 1 calc R . .
H3 H 0.1754 0.2973 0.1192 0.040 Uiso 1 1 calc R . .
C12 C 0.07749(16) 0.16410(15) 0.08234(18) 0.0277(6) Uani 1 1 d . . .
H4 H 0.1155 0.1774 0.0408 0.033 Uiso 1 1 calc R . .
C13 C -0.02024(17) 0.10329(18) 0.1558(2) 0.0355(7) Uani 1 1 d . . .
H5 H -0.0652 0.0641 0.1759 0.043 Uiso 1 1 calc R . .
C14 C 0.01308(18) 0.17151(18) 0.1894(2) 0.0379(8) Uani 1 1 d . . .
H6 H -0.0036 0.1891 0.2361 0.045 Uiso 1 1 calc R . .
C21 C 0.20445(18) 0.22710(16) 0.26873(19) 0.0321(7) Uani 1 1 d . . .
H7 H 0.1851 0.2106 0.2089 0.039 Uiso 1 1 calc R . .
H8 H 0.2582 0.2513 0.2658 0.039 Uiso 1 1 calc R . .
C22 C 0.10896(17) 0.12415(16) 0.3600(2) 0.0321(7) Uani 1 1 d . . .
H9 H 0.0703 0.1331 0.3473 0.039 Uiso 1 1 calc R . .
C23 C 0.16980(18) 0.07724(19) 0.4106(2) 0.0403(8) Uani 1 1 d . . .
H10 H 0.1822 0.0462 0.4418 0.048 Uiso 1 1 calc R . .
C24 C 0.21581(18) 0.13326(18) 0.3591(2) 0.0383(7) Uani 1 1 d . . .
H11 H 0.2654 0.1485 0.3473 0.046 Uiso 1 1 calc R . .
B1 B 0.3970(3) 0.3664(4) 0.3861(5) 0.0466(15) Uani 0.67 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
N12 Cd1 N12 89.78(8) 3 11 ?
N12 Cd1 N12 89.78(8) 3 10 ?
N12 Cd1 N12 90.22(8) 11 10 ?
N12 Cd1 N12 90.22(8) 3 2 ?
N12 Cd1 N12 180.0 11 2 ?
N12 Cd1 N12 89.78(8) 10 2 ?
N12 Cd1 N12 180.0 3 12 ?
N12 Cd1 N12 90.22(8) 11 12 ?
N12 Cd1 N12 90.22(8) 10 12 ?
N12 Cd1 N12 89.77(8) 2 12 ?
N12 Cd1 N12 90.22(8) 3 . ?
N12 Cd1 N12 89.78(8) 11 . ?
N12 Cd1 N12 180.0 10 . ?
N12 Cd1 N12 90.22(8) 2 . ?
N12 Cd1 N12 89.78(8) 12 . ?
N22 Cd2 N22 89.38(9) 11_556 3 ?
N22 Cd2 N22 90.62(9) 11_556 12_556 ?
N22 Cd2 N22 179.998(1) 3 12_556 ?
N22 Cd2 N22 90.62(9) 11_556 10_556 ?
N22 Cd2 N22 89.38(9) 3 10_556 ?
N22 Cd2 N22 90.62(9) 12_556 10_556 ?
N22 Cd2 N22 180.0 11_556 2 ?
N22 Cd2 N22 90.62(9) 3 2 ?
N22 Cd2 N22 89.38(9) 12_556 2 ?
N22 Cd2 N22 89.37(9) 10_556 2 ?
N22 Cd2 N22 89.38(9) 11_556 . ?
N22 Cd2 N22 90.62(9) 3 . ?
N22 Cd2 N22 89.38(9) 12_556 . ?
N22 Cd2 N22 179.999(1) 10_556 . ?
N22 Cd2 N22 90.63(9) 2 . ?
C12 N11 C14 107.3(2) . . ?
C12 N11 C11 125.5(3) . . ?
C14 N11 C11 127.2(3) . . ?
C12 N12 C13 105.2(2) . . ?
C12 N12 Cd1 124.24(19) . . ?
C13 N12 Cd1 130.5(2) . . ?
C22 N21 C24 106.8(3) . . ?
C22 N21 C21 127.1(3) . . ?
C24 N21 C21 126.1(3) . . ?
C22 N22 C23 105.4(3) . . ?
C22 N22 Cd2 123.6(2) . . ?
C23 N22 Cd2 130.3(2) . . ?
C2 C1 C3 119.0(3) . 16 ?
C2 C1 C11 123.4(3) . . ?
C3 C1 C11 117.5(3) 16 . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 C21 123.2(3) . . ?
C3 C2 C21 117.8(3) . . ?
C1 C3 C2 121.9(3) 16 . ?
C1 C3 H1 119.0 16 . ?
C2 C3 H1 119.0 . . ?
N11 C11 C1 112.1(2) . . ?
N11 C11 H2 109.2 . . ?
C1 C11 H2 109.2 . . ?
N11 C11 H3 109.2 . . ?
C1 C11 H3 109.2 . . ?
H2 C11 H3 107.9 . . ?
N12 C12 N11 111.7(3) . . ?
N12 C12 H4 124.2 . . ?
N11 C12 H4 124.2 . . ?
C14 C13 N12 110.2(3) . . ?
C14 C13 H5 124.9 . . ?
N12 C13 H5 124.9 . . ?
C13 C14 N11 105.5(3) . . ?
C13 C14 H6 127.3 . . ?
N11 C14 H6 127.3 . . ?
N21 C21 C2 111.9(2) . . ?
N21 C21 H7 109.2 . . ?
C2 C21 H7 109.2 . . ?
N21 C21 H8 109.2 . . ?
C2 C21 H8 109.2 . . ?
H7 C21 H8 107.9 . . ?
N22 C22 N21 111.5(3) . . ?
N22 C22 H9 124.3 . . ?
N21 C22 H9 124.3 . . ?
C24 C23 N22 110.1(3) . . ?
C24 C23 H10 124.9 . . ?
N22 C23 H10 124.9 . . ?
C23 C24 N21 106.2(3) . . ?
C23 C24 H11 126.9 . . ?
N21 C24 H11 126.9 . . ?
F3 B1 F4 112.5(6) . . ?
F3 B1 F2 111.6(6) . . ?
F4 B1 F2 109.8(6) . . ?
F3 B1 F1 110.3(7) . . ?
F4 B1 F1 107.9(6) . . ?
F2 B1 F1 104.4(6) . . ?
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 N12 2.346(2) 3 ?
Cd1 N12 2.346(2) 11 ?
Cd1 N12 2.347(2) 10 ?
Cd1 N12 2.347(2) 2 ?
Cd1 N12 2.347(2) 12 ?
Cd1 N12 2.347(2) . ?
Cd2 N22 2.364(3) 11_556 ?
Cd2 N22 2.364(3) 3 ?
Cd2 N22 2.364(3) 12_556 ?
Cd2 N22 2.364(3) 10_556 ?
Cd2 N22 2.364(3) 2 ?
Cd2 N22 2.364(3) . ?
F1 B1 1.382(9) . ?
F1 O1 1.443(16) . ?
F2 B1 1.381(7) . ?
F2 O2 1.725(17) . ?
F3 B1 1.278(8) . ?
F4 B1 1.340(8) . ?
O1 O2 1.67(2) 18_545 ?
O2 O2 1.59(3) 10_666 ?
O2 O1 1.67(2) 17 ?
N11 C12 1.344(4) . ?
N11 C14 1.370(4) . ?
N11 C11 1.474(4) . ?
N12 C12 1.310(4) . ?
N12 C13 1.373(4) . ?
N21 C22 1.347(4) . ?
N21 C24 1.365(4) . ?
N21 C21 1.474(4) . ?
N22 C22 1.315(4) . ?
N22 C23 1.364(4) . ?
C1 C2 1.388(4) . ?
C1 C3 1.395(4) 16 ?
C1 C11 1.509(4) . ?
C2 C3 1.404(4) . ?
C2 C21 1.512(4) . ?
C3 C1 1.395(4) 16 ?
C3 H1 0.9500 . ?
C11 H2 0.9900 . ?
C11 H3 0.9900 . ?
C12 H4 0.9500 . ?
C13 C14 1.355(4) . ?
C13 H5 0.9500 . ?
C14 H6 0.9500 . ?
C21 H7 0.9900 . ?
C21 H8 0.9900 . ?
C22 H9 0.9500 . ?
C23 C24 1.351(5) . ?
C23 H10 0.9500 . ?
C24 H11 0.9500 . ?
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
N12 Cd1 N12 C12 80.6(3) 3 . . . ?
N12 Cd1 N12 C12 -9.2(2) 11 . . . ?
N12 Cd1 N12 C12 170.8(2) 2 . . . ?
N12 Cd1 N12 C12 -99.4(3) 12 . . . ?
N12 Cd1 N12 C13 -98.1(2) 3 . . . ?
N12 Cd1 N12 C13 172.2(3) 11 . . . ?
N12 Cd1 N12 C13 -7.8(3) 2 . . . ?
N12 Cd1 N12 C13 81.9(2) 12 . . . ?
N22 Cd2 N22 C22 -159.7(3) 11_556 . . . ?
N22 Cd2 N22 C22 110.9(2) 3 . . . ?
N22 Cd2 N22 C22 -69.1(2) 12_556 . . . ?
N22 Cd2 N22 C22 20.3(3) 2 . . . ?
N22 Cd2 N22 C23 9.6(3) 11_556 . . . ?
N22 Cd2 N22 C23 -79.7(3) 3 . . . ?
N22 Cd2 N22 C23 100.3(3) 12_556 . . . ?
N22 Cd2 N22 C23 -170.4(3) 2 . . . ?
C3 C1 C2 C3 -0.4(5) 16 . . . ?
C11 C1 C2 C3 178.9(3) . . . . ?
C3 C1 C2 C21 -178.1(3) 16 . . . ?
C11 C1 C2 C21 1.2(4) . . . . ?
C1 C2 C3 C1 0.4(5) . . . 16 ?
C21 C2 C3 C1 178.2(3) . . . 16 ?
C12 N11 C11 C1 -137.0(3) . . . . ?
C14 N11 C11 C1 45.3(4) . . . . ?
C2 C1 C11 N11 64.0(4) . . . . ?
C3 C1 C11 N11 -116.7(3) 16 . . . ?
C13 N12 C12 N11 0.1(3) . . . . ?
Cd1 N12 C12 N11 -178.86(18) . . . . ?
C14 N11 C12 N12 -0.3(4) . . . . ?
C11 N11 C12 N12 -178.5(3) . . . . ?
C12 N12 C13 C14 0.2(4) . . . . ?
Cd1 N12 C13 C14 179.0(2) . . . . ?
N12 C13 C14 N11 -0.4(4) . . . . ?
C12 N11 C14 C13 0.4(4) . . . . ?
C11 N11 C14 C13 178.5(3) . . . . ?
C22 N21 C21 C2 46.7(4) . . . . ?
C24 N21 C21 C2 -133.1(3) . . . . ?
C1 C2 C21 N21 -129.2(3) . . . . ?
C3 C2 C21 N21 53.1(4) . . . . ?
C23 N22 C22 N21 -1.0(4) . . . . ?
Cd2 N22 C22 N21 170.60(19) . . . . ?
C24 N21 C22 N22 1.1(4) . . . . ?
C21 N21 C22 N22 -178.7(3) . . . . ?
C22 N22 C23 C24 0.5(4) . . . . ?
Cd2 N22 C23 C24 -170.3(2) . . . . ?
N22 C23 C24 N21 0.1(4) . . . . ?
C22 N21 C24 C23 -0.7(4) . . . . ?
C21 N21 C24 C23 179.1(3) . . . . ?
