#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:42:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202049.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_7202049
loop_
_publ_author_name
'Xu, Guan-Cheng'
'Ding, Yu-Jie'
'Okamura, Taka-aki'
'Huang, Yong-Qing'
'Liu, Guang-Xiang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Structure diversity and reversible anion exchange properties of
 cadmium(ii) complexes with 1,3,5-tris(imidazol-1-ylmethyl)benzene:
 counteranion-directed flexible ligand conformational variation
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1052
_journal_paper_doi               10.1039/b803236j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C36 H40 Cd N12 O2, 4(H2 O), 2(Cl)'
_chemical_formula_sum            'C36 H48 Cd Cl2 N12 O6'
_chemical_formula_weight         928.16
_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                 103.429(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7409(16)
_cell_length_b                   10.2112(15)
_cell_length_c                   19.623(3)
_cell_measurement_reflns_used    2670
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.26
_cell_volume                     2093.4(5)
_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 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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10912
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.9013
_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       platelet
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0545
_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)+(0.0706P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                3396
_reflns_number_total             4111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803236j.txt
_cod_data_source_block           5
_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_cell_volume        2093.3(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7202049
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 0.2469(4) 0.2101(4) 0.30148(19) 0.0319(9) Uani 1 1 d . . .
C2 C 0.3242(4) 0.2692(4) 0.35972(19) 0.0325(9) Uani 1 1 d . . .
H2 H 0.2917 0.3365 0.3824 0.039 Uiso 1 1 calc R . .
C3 C 0.4507(4) 0.2285(4) 0.38472(19) 0.0298(9) Uani 1 1 d . . .
C4 C 0.4968(4) 0.1271(4) 0.3506(2) 0.0359(10) Uani 1 1 d . . .
H4 H 0.5810 0.0993 0.3668 0.043 Uiso 1 1 calc R . .
C5 C 0.4200(4) 0.0665(4) 0.29308(19) 0.0348(10) Uani 1 1 d . . .
C6 C 0.2963(4) 0.1088(4) 0.2692(2) 0.0355(10) Uani 1 1 d . . .
H6 H 0.2445 0.0684 0.2304 0.043 Uiso 1 1 calc R . .
C7 C 0.1109(4) 0.2559(4) 0.2730(2) 0.0376(10) Uani 1 1 d . . .
H7A H 0.0582 0.1821 0.2528 0.045 Uiso 1 1 calc R . .
H7B H 0.0769 0.2905 0.3110 0.045 Uiso 1 1 calc R . .
C8 C 0.0624(4) 0.3459(4) 0.1504(2) 0.0382(10) Uani 1 1 d . . .
H8 H 0.0258 0.2702 0.1279 0.046 Uiso 1 1 calc R . .
C9 C 0.1344(4) 0.5401(4) 0.1694(2) 0.0391(10) Uani 1 1 d . . .
H9 H 0.1577 0.6259 0.1623 0.047 Uiso 1 1 calc R . .
C10 C 0.1509(5) 0.4806(4) 0.2325(2) 0.0416(11) Uani 1 1 d . . .
H10 H 0.1865 0.5171 0.2761 0.050 Uiso 1 1 calc R . .
C11 C 0.5337(4) 0.2951(4) 0.4479(2) 0.0409(10) Uani 1 1 d . . .
H11A H 0.5733 0.3717 0.4327 0.049 Uiso 1 1 calc R . .
H11B H 0.4805 0.3243 0.4787 0.049 Uiso 1 1 calc R . .
C12 C 0.7506(4) 0.1939(4) 0.4759(2) 0.0352(9) Uani 1 1 d . . .
H12 H 0.7861 0.2495 0.4479 0.042 Uiso 1 1 calc R . .
C13 C 0.7255(5) 0.0399(5) 0.5443(2) 0.0442(11) Uani 1 1 d . . .
H13 H 0.7414 -0.0329 0.5736 0.053 Uiso 1 1 calc R . .
C14 C 0.6170(4) 0.1090(5) 0.5305(2) 0.0413(11) Uani 1 1 d . . .
H14 H 0.5444 0.0926 0.5473 0.050 Uiso 1 1 calc R . .
C15 C 0.4691(5) -0.0491(5) 0.2592(2) 0.0453(11) Uani 1 1 d . . .
H15A H 0.4130 -0.0647 0.2135 0.054 Uiso 1 1 calc R . .
H15B H 0.5536 -0.0290 0.2523 0.054 Uiso 1 1 calc R . .
C16 C 0.5784(4) -0.2138(5) 0.3471(2) 0.0468(11) Uani 1 1 d . . .
H16 H 0.6594 -0.1765 0.3544 0.056 Uiso 1 1 calc R . .
C17 C 0.4233(5) -0.3371(5) 0.3552(3) 0.0525(12) Uani 1 1 d . . .
H17 H 0.3755 -0.4034 0.3694 0.063 Uiso 1 1 calc R . .
C18 C 0.3768(4) -0.2448(5) 0.3065(2) 0.0492(12) Uani 1 1 d . . .
H18 H 0.2924 -0.2365 0.2812 0.059 Uiso 1 1 calc R . .
Cd1 Cd 0.0000 0.5000 0.0000 0.03113(16) Uani 1 2 d S . .
Cl1 Cl 0.12006(12) 0.89763(13) 0.13645(6) 0.0554(3) Uani 1 1 d . . .
H1WA H -0.028(4) 0.745(4) 0.059(2) 0.019(12) Uiso 1 1 d . . .
H2WA H 0.707(4) 0.624(5) 0.443(2) 0.065(17) Uiso 1 1 d D . .
H3WA H 0.936(3) 0.025(7) 0.112(3) 0.11(3) Uiso 1 1 d D . .
H1WB H -0.108(6) 0.749(6) 0.010(3) 0.06(2) Uiso 1 1 d . . .
H2WB H 0.806(6) 0.530(6) 0.440(3) 0.12(3) Uiso 1 1 d D . .
H3WB H 0.817(5) 0.041(7) 0.0579(19) 0.09(3) Uiso 1 1 d D . .
N1 N 0.1050(3) 0.3572(3) 0.21947(15) 0.0314(8) Uani 1 1 d . . .
N2 N 0.0785(3) 0.4548(4) 0.11776(17) 0.0369(8) Uani 1 1 d . . .
N3 N 0.6333(3) 0.2087(3) 0.48665(15) 0.0319(8) Uani 1 1 d . . .
N4 N 0.8102(3) 0.0925(4) 0.50896(16) 0.0361(8) Uani 1 1 d . . .
N5 N 0.4758(3) -0.1670(3) 0.30151(18) 0.0389(8) Uani 1 1 d . . .
N6 N 0.5529(4) -0.3175(4) 0.3805(2) 0.0511(10) Uani 1 1 d . . .
O1W O -0.0694(4) 0.7106(4) 0.0331(2) 0.0504(10) Uani 1 1 d . . .
O2W O 0.7748(4) 0.5838(4) 0.4663(2) 0.0674(11) Uani 1 1 d D . .
O3W O 0.8568(6) 0.0561(5) 0.1011(3) 0.0857(13) Uani 1 1 d 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'
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
C6 C1 C2 118.9(4) . . ?
C6 C1 C7 120.2(4) . . ?
C2 C1 C7 120.9(4) . . ?
C1 C2 C3 120.6(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 C11 121.6(3) . . ?
C2 C3 C11 119.7(4) . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 C15 120.4(4) . . ?
C4 C5 C15 120.5(4) . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
N1 C7 C1 111.2(3) . . ?
N1 C7 H7A 109.4 . . ?
C1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 N1 111.6(4) . . ?
N2 C8 H8 124.2 . . ?
N1 C8 H8 124.2 . . ?
C10 C9 N2 109.5(4) . . ?
C10 C9 H9 125.2 . . ?
N2 C9 H9 125.2 . . ?
C9 C10 N1 106.3(4) . . ?
C9 C10 H10 126.9 . . ?
N1 C10 H10 126.9 . . ?
N3 C11 C3 112.2(3) . . ?
N3 C11 H11A 109.2 . . ?
C3 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C3 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 N3 112.5(4) . . ?
N4 C12 H12 123.8 . . ?
N3 C12 H12 123.8 . . ?
C14 C13 N4 109.9(4) . . ?
C14 C13 H13 125.1 . . ?
N4 C13 H13 125.1 . . ?
C13 C14 N3 106.7(4) . . ?
C13 C14 H14 126.6 . . ?
N3 C14 H14 126.6 . . ?
N5 C15 C5 111.8(3) . . ?
N5 C15 H15A 109.3 . . ?
C5 C15 H15A 109.3 . . ?
N5 C15 H15B 109.3 . . ?
C5 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N6 C16 N5 112.9(4) . . ?
N6 C16 H16 123.5 . . ?
N5 C16 H16 123.5 . . ?
C18 C17 N6 109.2(4) . . ?
C18 C17 H17 125.4 . . ?
N6 C17 H17 125.4 . . ?
N5 C18 C17 107.0(4) . . ?
N5 C18 H18 126.5 . . ?
C17 C18 H18 126.5 . . ?
N4 Cd1 N4 180.0(2) 2_655 4_465 ?
N4 Cd1 N2 91.96(12) 2_655 . ?
N4 Cd1 N2 88.04(12) 4_465 . ?
N4 Cd1 N2 88.04(12) 2_655 3_565 ?
N4 Cd1 N2 91.96(12) 4_465 3_565 ?
N2 Cd1 N2 180.0 . 3_565 ?
N4 Cd1 O1W 90.60(13) 2_655 3_565 ?
N4 Cd1 O1W 89.40(13) 4_465 3_565 ?
N2 Cd1 O1W 91.56(15) . 3_565 ?
N2 Cd1 O1W 88.44(15) 3_565 3_565 ?
N4 Cd1 O1W 89.40(13) 2_655 . ?
N4 Cd1 O1W 90.60(13) 4_465 . ?
N2 Cd1 O1W 88.44(15) . . ?
N2 Cd1 O1W 91.56(15) 3_565 . ?
O1W Cd1 O1W 180.0(2) 3_565 . ?
C8 N1 C10 107.3(3) . . ?
C8 N1 C7 128.0(4) . . ?
C10 N1 C7 124.6(3) . . ?
C8 N2 C9 105.3(3) . . ?
C8 N2 Cd1 126.6(3) . . ?
C9 N2 Cd1 127.5(3) . . ?
C12 N3 C14 106.2(3) . . ?
C12 N3 C11 126.3(4) . . ?
C14 N3 C11 126.3(4) . . ?
C12 N4 C13 104.8(4) . . ?
C12 N4 Cd1 129.0(3) . 2_645 ?
C13 N4 Cd1 125.7(3) . 2_645 ?
C16 N5 C18 106.4(4) . . ?
C16 N5 C15 127.1(4) . . ?
C18 N5 C15 126.4(4) . . ?
C16 N6 C17 104.4(4) . . ?
Cd1 O1W H1WA 118(4) . . ?
Cd1 O1W H1WB 121(5) . . ?
H1WA O1W H1WB 113(7) . . ?
H2WA O2W H2WB 113(4) . . ?
H3WA O3W H3WB 113(4) . . ?
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 C6 1.381(5) . ?
C1 C2 1.385(5) . ?
C1 C7 1.512(5) . ?
C2 C3 1.396(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(5) . ?
C3 C11 1.510(5) . ?
C4 C5 1.380(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(6) . ?
C5 C15 1.509(6) . ?
C6 H6 0.9300 . ?
C7 N1 1.465(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N2 1.315(5) . ?
C8 N1 1.332(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.354(6) . ?
C9 N2 1.364(6) . ?
C9 H9 0.9300 . ?
C10 N1 1.355(5) . ?
C10 H10 0.9300 . ?
C11 N3 1.457(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N4 1.308(5) . ?
C12 N3 1.334(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.335(6) . ?
C13 N4 1.375(5) . ?
C13 H13 0.9300 . ?
C14 N3 1.370(5) . ?
C14 H14 0.9300 . ?
C15 N5 1.455(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N6 1.307(6) . ?
C16 N5 1.336(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.353(7) . ?
C17 N6 1.379(6) . ?
C17 H17 0.9300 . ?
C18 N5 1.350(6) . ?
C18 H18 0.9300 . ?
Cd1 N4 2.290(3) 2_655 ?
Cd1 N4 2.290(3) 4_465 ?
Cd1 N2 2.315(3) . ?
Cd1 N2 2.315(3) 3_565 ?
Cd1 O1W 2.413(4) 3_565 ?
Cd1 O1W 2.413(4) . ?
N4 Cd1 2.290(3) 2_645 ?
O1W H1WA 0.69(4) . ?
O1W H1WB 0.67(6) . ?
O2W H2WA 0.87(3) . ?
O2W H2WB 0.87(3) . ?
O3W H3WA 0.88(3) . ?
O3W H3WB 0.87(3) . ?
