#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180334 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200328.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_7200328
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_sum            'C22 H26 Cd Cl2 N8 O2'
_chemical_formula_weight         617.81
_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                 109.155(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0403(16)
_cell_length_b                   8.9060(13)
_cell_length_c                   13.640(2)
_cell_measurement_reflns_used    1933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.78
_cell_volume                     1266.9(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6604
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.8972
_exptl_absorpt_correction_T_min  0.8972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0462
_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)+(0.0560P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                2147
_reflns_number_total             2486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813220h.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7200328
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 0.8682(4) 0.5290(4) 0.9749(3) 0.0331(10) Uani 1 1 d . . .
C2 C 0.9437(4) 0.6187(4) 0.9347(3) 0.0315(9) Uani 1 1 d . . .
C3 C 1.0719(4) 0.5899(4) 0.9606(3) 0.0352(10) Uani 1 1 d . . .
H3 H 1.1214 0.6520 0.9341 0.042 Uiso 1 1 calc R . .
C4 C 0.7251(4) 0.5589(5) 0.9479(4) 0.0460(12) Uani 1 1 d . . .
H4A H 0.7125 0.6596 0.9700 0.055 Uiso 1 1 calc R . .
H4B H 0.6846 0.5537 0.8732 0.055 Uiso 1 1 calc R . .
C5 C 0.6159(3) 0.3178(5) 0.9574(3) 0.0369(10) Uani 1 1 d . . .
H5 H 0.6084 0.2859 0.8907 0.044 Uiso 1 1 calc R . .
C6 C 0.6076(4) 0.3255(5) 1.1111(3) 0.0436(11) Uani 1 1 d . . .
H6 H 0.5920 0.2985 1.1717 0.052 Uiso 1 1 calc R . .
C7 C 0.6598(4) 0.4559(5) 1.0954(4) 0.0451(11) Uani 1 1 d . . .
H7 H 0.6876 0.5341 1.1427 0.054 Uiso 1 1 calc R . .
C8 C 0.8856(4) 0.7448(5) 0.8593(3) 0.0395(10) Uani 1 1 d . . .
H8A H 0.8171 0.7920 0.8780 0.047 Uiso 1 1 calc R . .
H8B H 0.9505 0.8201 0.8632 0.047 Uiso 1 1 calc R . .
C9 C 0.9032(4) 0.6301(6) 0.6942(4) 0.0584(14) Uani 1 1 d . . .
H9 H 0.9920 0.6305 0.7110 0.070 Uiso 1 1 calc R . .
C10 C 0.8179(5) 0.5740(7) 0.6074(4) 0.0583(14) Uani 1 1 d . . .
H10 H 0.8382 0.5287 0.5534 0.070 Uiso 1 1 calc R . .
C11 C 0.7108(4) 0.6616(5) 0.6996(3) 0.0360(10) Uani 1 1 d . . .
H11 H 0.6434 0.6890 0.7225 0.043 Uiso 1 1 calc R . .
Cd1 Cd 0.5000 0.5000 0.5000 0.03426(17) Uani 1 2 d S . .
Cl1 Cl 0.42093(12) 0.46386(13) 0.66499(9) 0.0469(3) Uani 1 1 d . . .
N1 N 0.6641(3) 0.4511(4) 0.9973(3) 0.0357(8) Uani 1 1 d . . .
N2 N 0.5810(3) 0.2387(4) 1.0238(3) 0.0376(8) Uani 1 1 d . . .
N3 N 0.8346(3) 0.6861(4) 0.7526(3) 0.0373(8) Uani 1 1 d . . .
N4 N 0.6967(3) 0.5939(4) 0.6109(3) 0.0412(9) Uani 1 1 d . . .
O1W O 0.1558(8) 0.8804(11) 0.1284(9) 0.259(5) Uani 1 1 d . . .
H1WB H 0.2158 0.9412 0.1302 0.388 Uiso 1 1 d R . .
H1WA H 0.0943 0.8917 0.0718 0.388 Uiso 1 1 d 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
C2 C1 C3 117.6(4) . 3_767 ?
C2 C1 C4 120.8(4) . . ?
C3 C1 C4 121.6(4) 3_767 . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C8 119.1(3) . . ?
C1 C2 C8 121.3(3) . . ?
C2 C3 C1 122.8(4) . 3_767 ?
C2 C3 H3 118.6 . . ?
C1 C3 H3 118.6 3_767 . ?
N1 C4 C1 111.9(3) . . ?
N1 C4 H4A 109.2 . . ?
C1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C1 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 N1 111.4(4) . . ?
N2 C5 H5 124.3 . . ?
N1 C5 H5 124.3 . . ?
C7 C6 N2 109.3(4) . . ?
C7 C6 H6 125.3 . . ?
N2 C6 H6 125.3 . . ?
C6 C7 N1 106.6(4) . . ?
C6 C7 H7 126.7 . . ?
N1 C7 H7 126.7 . . ?
N3 C8 C2 110.3(3) . . ?
N3 C8 H8A 109.6 . . ?
C2 C8 H8A 109.6 . . ?
N3 C8 H8B 109.6 . . ?
C2 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 N3 106.7(4) . . ?
C10 C9 H9 126.6 . . ?
N3 C9 H9 126.6 . . ?
C9 C10 N4 109.4(4) . . ?
C9 C10 H10 125.3 . . ?
N4 C10 H10 125.3 . . ?
N4 C11 N3 111.4(4) . . ?
N4 C11 H11 124.3 . . ?
N3 C11 H11 124.3 . . ?
N2 Cd1 N2 180.000(1) 4_565 2_656 ?
N2 Cd1 N4 89.79(12) 4_565 3_666 ?
N2 Cd1 N4 90.21(12) 2_656 3_666 ?
N2 Cd1 N4 90.21(12) 4_565 . ?
N2 Cd1 N4 89.79(12) 2_656 . ?
N4 Cd1 N4 180.0 3_666 . ?
N2 Cd1 Cl1 90.62(9) 4_565 3_666 ?
N2 Cd1 Cl1 89.38(9) 2_656 3_666 ?
N4 Cd1 Cl1 89.37(9) 3_666 3_666 ?
N4 Cd1 Cl1 90.63(9) . 3_666 ?
N2 Cd1 Cl1 89.38(9) 4_565 . ?
N2 Cd1 Cl1 90.62(9) 2_656 . ?
N4 Cd1 Cl1 90.63(9) 3_666 . ?
N4 Cd1 Cl1 89.37(9) . . ?
Cl1 Cd1 Cl1 180.0 3_666 . ?
C5 N1 C7 106.9(4) . . ?
C5 N1 C4 125.2(4) . . ?
C7 N1 C4 127.4(4) . . ?
C5 N2 C6 105.8(4) . . ?
C5 N2 Cd1 126.5(3) . 2_646 ?
C6 N2 Cd1 127.6(3) . 2_646 ?
C11 N3 C9 106.8(4) . . ?
C11 N3 C8 125.7(4) . . ?
C9 N3 C8 127.1(4) . . ?
C11 N4 C10 105.7(4) . . ?
C11 N4 Cd1 124.1(3) . . ?
C10 N4 Cd1 129.7(3) . . ?
H1WB O1W H1WA 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
C1 C2 1.390(5) . ?
C1 C3 1.397(5) 3_767 ?
C1 C4 1.524(5) . ?
C2 C3 1.366(5) . ?
C2 C8 1.515(5) . ?
C3 C1 1.397(5) 3_767 ?
C3 H3 0.9300 . ?
C4 N1 1.459(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N2 1.301(5) . ?
C5 N1 1.341(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.344(6) . ?
C6 N2 1.368(5) . ?
C6 H6 0.9300 . ?
C7 N1 1.355(6) . ?
C7 H7 0.9300 . ?
C8 N3 1.473(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.343(7) . ?
C9 N3 1.362(6) . ?
C9 H9 0.9300 . ?
C10 N4 1.366(5) . ?
C10 H10 0.9300 . ?
C11 N4 1.314(5) . ?
C11 N3 1.338(5) . ?
C11 H11 0.9300 . ?
Cd1 N2 2.288(3) 4_565 ?
Cd1 N2 2.288(3) 2_656 ?
Cd1 N4 2.356(3) 3_666 ?
Cd1 N4 2.356(3) . ?
Cd1 Cl1 2.6869(12) 3_666 ?
Cd1 Cl1 2.6869(12) . ?
N2 Cd1 2.288(3) 2_646 ?
O1W H1WB 0.8500 . ?
O1W H1WA 0.8500 . ?
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
C3 C1 C2 C3 -1.1(7) 3_767 . . . ?
C4 C1 C2 C3 179.6(4) . . . . ?
C3 C1 C2 C8 176.6(4) 3_767 . . . ?
C4 C1 C2 C8 -2.7(6) . . . . ?
C1 C2 C3 C1 1.2(7) . . . 3_767 ?
C8 C2 C3 C1 -176.6(4) . . . 3_767 ?
C2 C1 C4 N1 179.4(4) . . . . ?
C3 C1 C4 N1 0.2(6) 3_767 . . . ?
N2 C6 C7 N1 0.8(5) . . . . ?
C3 C2 C8 N3 93.3(4) . . . . ?
C1 C2 C8 N3 -84.4(5) . . . . ?
N3 C9 C10 N4 -0.1(6) . . . . ?
N2 C5 N1 C7 0.3(5) . . . . ?
N2 C5 N1 C4 172.7(4) . . . . ?
C6 C7 N1 C5 -0.7(5) . . . . ?
C6 C7 N1 C4 -172.8(4) . . . . ?
C1 C4 N1 C5 -87.7(5) . . . . ?
C1 C4 N1 C7 83.0(6) . . . . ?
N1 C5 N2 C6 0.2(5) . . . . ?
N1 C5 N2 Cd1 -177.5(2) . . . 2_646 ?
C7 C6 N2 C5 -0.6(5) . . . . ?
C7 C6 N2 Cd1 177.0(3) . . . 2_646 ?
N4 C11 N3 C9 -0.2(5) . . . . ?
N4 C11 N3 C8 -173.1(4) . . . . ?
C10 C9 N3 C11 0.2(6) . . . . ?
C10 C9 N3 C8 173.0(4) . . . . ?
C2 C8 N3 C11 103.2(4) . . . . ?
C2 C8 N3 C9 -68.4(5) . . . . ?
N3 C11 N4 C10 0.1(5) . . . . ?
N3 C11 N4 Cd1 172.1(2) . . . . ?
C9 C10 N4 C11 0.0(6) . . . . ?
C9 C10 N4 Cd1 -171.3(3) . . . . ?
N2 Cd1 N4 C11 -116.6(3) 4_565 . . . ?
N2 Cd1 N4 C11 63.4(3) 2_656 . . . ?
N4 Cd1 N4 C11 -44(100) 3_666 . . . ?
Cl1 Cd1 N4 C11 152.8(3) 3_666 . . . ?
Cl1 Cd1 N4 C11 -27.2(3) . . . . ?
N2 Cd1 N4 C10 53.3(4) 4_565 . . . ?
N2 Cd1 N4 C10 -126.7(4) 2_656 . . . ?
N4 Cd1 N4 C10 125(100) 3_666 . . . ?
Cl1 Cd1 N4 C10 -37.3(4) 3_666 . . . ?
Cl1 Cd1 N4 C10 142.7(4) . . . . ?
