#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180334 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200325.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_7200325
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 H78 Cd2 N28 O18'
_chemical_formula_sum            'C66 H78 Cd2 N28 O18'
_chemical_formula_weight         1776.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_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_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                   21.5594(12)
_cell_length_b                   21.5594(12)
_cell_length_c                   14.9195(16)
_cell_measurement_reflns_used    3272
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.57
_cell_volume                     6005.6(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12015
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9758
_exptl_absorpt_correction_T_min  0.9582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2730
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1367P)²+46.3566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                2590
_reflns_number_total             3061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813220h.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7200325
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 -0.5000 0.0447(3) Uani 1 6 d S . .
Cd2 Cd 0.3333 0.6667 -0.3333 0.0277(3) Uani 1 6 d S . .
N1 N 0.2582(3) 0.4586(2) -0.4747(3) 0.0465(11) Uani 1 1 d . . .
N2 N 0.3118(2) 0.5688(2) -0.4230(3) 0.0407(9) Uani 1 1 d . . .
N3 N 0.1749(2) 0.1648(2) -0.6712(3) 0.0416(10) Uani 1 1 d . . .
N4 N 0.1011(3) 0.0719(2) -0.5893(4) 0.0489(11) Uani 1 1 d . . .
C1 C 0.1845(3) 0.3584(2) -0.5794(3) 0.0428(12) Uani 1 1 d . . .
C2 C 0.1990(3) 0.3075(3) -0.6126(4) 0.0474(13) Uani 1 1 d . . .
H2A H 0.2212 0.2900 -0.5751 0.057 Uiso 1 1 calc R . .
C3 C 0.1822(3) 0.2812(2) -0.6984(3) 0.0425(11) Uani 1 1 d . . .
C4 C 0.2041(4) 0.3825(3) -0.4821(4) 0.0557(15) Uani 1 1 d . . .
H4A H 0.1613 0.3738 -0.4500 0.067 Uiso 1 1 calc R . .
H4B H 0.2222 0.3542 -0.4539 0.067 Uiso 1 1 calc R . .
C5 C 0.2552(3) 0.5046(3) -0.4164(3) 0.0451(12) Uani 1 1 d . . .
H5A H 0.2177 0.4925 -0.3764 0.054 Uiso 1 1 calc R . .
C6 C 0.3527(3) 0.5635(3) -0.4895(4) 0.0505(13) Uani 1 1 d . . .
H6A H 0.3964 0.6008 -0.5094 0.061 Uiso 1 1 calc R . .
C7 C 0.3198(4) 0.4959(3) -0.5217(4) 0.0574(15) Uani 1 1 d . . .
H7A H 0.3362 0.4784 -0.5673 0.069 Uiso 1 1 calc R . .
C8 C 0.2033(3) 0.2277(3) -0.7298(4) 0.0485(12) Uani 1 1 d . . .
H8A H 0.1855 0.2124 -0.7902 0.058 Uiso 1 1 calc R . .
H8B H 0.2551 0.2506 -0.7314 0.058 Uiso 1 1 calc R . .
C9 C 0.1077(3) 0.1244(3) -0.6409(4) 0.0506(13) Uani 1 1 d . . .
H9A H 0.0703 0.1325 -0.6547 0.061 Uiso 1 1 calc R . .
C10 C 0.1670(4) 0.0786(4) -0.5890(5) 0.0620(17) Uani 1 1 d . . .
H10A H 0.1788 0.0481 -0.5589 0.074 Uiso 1 1 calc R . .
C11 C 0.2127(3) 0.1349(4) -0.6376(5) 0.0613(16) Uani 1 1 d . . .
H11A H 0.2610 0.1507 -0.6469 0.074 Uiso 1 1 calc R . .
N5 N 0.3022(9) 0.3716(9) -0.2850(7) 0.155(6) Uiso 0.67 1 d PD . .
O1 O 0.3594(8) 0.4087(9) -0.3201(10) 0.173(6) Uiso 0.67 1 d PD . .
O2 O 0.2684(13) 0.4030(13) -0.2636(17) 0.313(13) Uiso 0.67 1 d PD . .
O3 O 0.2759(14) 0.3117(11) -0.2695(17) 0.377(19) Uiso 0.67 1 d PD . .
O1W O 0.4556(13) 0.4816(13) -0.4293(15) 0.362(11) Uiso 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
N4 Cd1 N4 179.999(1) 12_554 3 ?
N4 Cd1 N4 91.18(18) 12_554 10_554 ?
N4 Cd1 N4 88.82(18) 3 10_554 ?
N4 Cd1 N4 88.82(18) 12_554 . ?
N4 Cd1 N4 91.18(18) 3 . ?
N4 Cd1 N4 180.0 10_554 . ?
N4 Cd1 N4 91.18(18) 12_554 11_554 ?
N4 Cd1 N4 88.83(18) 3 11_554 ?
N4 Cd1 N4 91.17(18) 10_554 11_554 ?
N4 Cd1 N4 88.82(18) . 11_554 ?
N4 Cd1 N4 88.83(18) 12_554 2 ?
N4 Cd1 N4 91.17(18) 3 2 ?
N4 Cd1 N4 88.83(18) 10_554 2 ?
N4 Cd1 N4 91.18(18) . 2 ?
N4 Cd1 N4 179.999(1) 11_554 2 ?
N2 Cd2 N2 180.0(2) . 13_564 ?
N2 Cd2 N2 89.41(15) . 14_454 ?
N2 Cd2 N2 90.59(15) 13_564 14_454 ?
N2 Cd2 N2 90.59(15) . 2_665 ?
N2 Cd2 N2 89.41(15) 13_564 2_665 ?
N2 Cd2 N2 179.998(1) 14_454 2_665 ?
N2 Cd2 N2 89.41(15) . 15_554 ?
N2 Cd2 N2 90.59(15) 13_564 15_554 ?
N2 Cd2 N2 90.59(15) 14_454 15_554 ?
N2 Cd2 N2 89.41(15) 2_665 15_554 ?
N2 Cd2 N2 90.59(15) . 3_565 ?
N2 Cd2 N2 89.41(15) 13_564 3_565 ?
N2 Cd2 N2 89.41(15) 14_454 3_565 ?
N2 Cd2 N2 90.59(15) 2_665 3_565 ?
N2 Cd2 N2 180.0 15_554 3_565 ?
C5 N1 C7 107.0(5) . . ?
C5 N1 C4 124.7(5) . . ?
C7 N1 C4 128.3(5) . . ?
C5 N2 C6 105.4(5) . . ?
C5 N2 Cd2 124.6(4) . . ?
C6 N2 Cd2 130.0(4) . . ?
C9 N3 C11 106.0(5) . . ?
C9 N3 C8 128.1(5) . . ?
C11 N3 C8 125.8(5) . . ?
C9 N4 C10 104.7(5) . . ?
C9 N4 Cd1 124.2(4) . . ?
C10 N4 Cd1 130.2(4) . . ?
C2 C1 C3 119.1(4) . 16_553 ?
C2 C1 C4 118.6(5) . . ?
C3 C1 C4 122.2(5) 16_553 . ?
C1 C2 C3 123.2(5) . . ?
C1 C2 H2A 118.4 . . ?
C3 C2 H2A 118.4 . . ?
C2 C3 C1 117.6(5) . 16_553 ?
C2 C3 C8 119.1(5) . . ?
C1 C3 C8 123.2(4) 16_553 . ?
N1 C4 C1 112.5(4) . . ?
N1 C4 H4A 109.1 . . ?
C1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C1 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N2 C5 N1 111.5(5) . . ?
N2 C5 H5A 124.3 . . ?
N1 C5 H5A 124.3 . . ?
C7 C6 N2 109.5(5) . . ?
C7 C6 H6A 125.2 . . ?
N2 C6 H6A 125.2 . . ?
N1 C7 C6 106.6(5) . . ?
N1 C7 H7A 126.7 . . ?
C6 C7 H7A 126.7 . . ?
N3 C8 C3 112.1(4) . . ?
N3 C8 H8A 109.2 . . ?
C3 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
C3 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N4 C9 N3 111.9(5) . . ?
N4 C9 H9A 124.1 . . ?
N3 C9 H9A 124.1 . . ?
C11 C10 N4 110.8(6) . . ?
C11 C10 H10A 124.6 . . ?
N4 C10 H10A 124.6 . . ?
C10 C11 N3 106.6(5) . . ?
C10 C11 H11A 126.7 . . ?
N3 C11 H11A 126.7 . . ?
O3 N5 O1 127.0(16) . . ?
O3 N5 O2 117.6(15) . . ?
O1 N5 O2 115.4(14) . . ?
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 N4 2.356(5) 12_554 ?
Cd1 N4 2.356(5) 3 ?
Cd1 N4 2.356(5) 10_554 ?
Cd1 N4 2.356(5) . ?
Cd1 N4 2.356(5) 11_554 ?
Cd1 N4 2.356(5) 2 ?
Cd2 N2 2.341(4) . ?
Cd2 N2 2.341(4) 13_564 ?
Cd2 N2 2.341(4) 14_454 ?
Cd2 N2 2.341(4) 2_665 ?
Cd2 N2 2.341(4) 15_554 ?
Cd2 N2 2.341(4) 3_565 ?
N1 C5 1.344(7) . ?
N1 C7 1.354(8) . ?
N1 C4 1.466(7) . ?
N2 C5 1.314(7) . ?
N2 C6 1.369(7) . ?
N3 C9 1.341(8) . ?
N3 C11 1.363(8) . ?
N3 C8 1.465(7) . ?
N4 C9 1.318(8) . ?
N4 C10 1.353(8) . ?
C1 C2 1.375(8) . ?
C1 C3 1.401(8) 16_553 ?
C1 C4 1.529(7) . ?
C2 C3 1.373(7) . ?
C2 H2A 0.9300 . ?
C3 C1 1.401(8) 16_553 ?
C3 C8 1.510(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9300 . ?
C6 C7 1.351(8) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9300 . ?
C10 C11 1.332(9) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
N5 O3 1.146(18) . ?
N5 O1 1.204(15) . ?
N5 O2 1.258(17) . ?
