#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:20:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179625 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/89/4508991.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508991
loop_
_publ_author_name
'Xu, Guan-Cheng'
'Ding, Yu-Jie'
'Okamura, Taka-aki'
'Huang, Yong-Qing'
'Bai, Zheng-Shuai'
'Hua, Qing'
'Liu, Guang-Xiang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Coordination Polymers with Varied Metal Centers and Flexible Tripodal
 Ligand 1,3,5-Tris(imidazol-1-ylmethyl)benzene: Synthesis, Structure, and
 Reversible Anion Exchange Property
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              395
_journal_paper_doi               10.1021/cg800600g
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C36 H44 Cd N14 O10'
_chemical_formula_weight         945.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.906(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.681(9)
_cell_length_b                   9.333(4)
_cell_length_c                   21.170(7)
_cell_measurement_reflns_used    4009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.248
_cell_volume                     4158(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10751
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_correction_T_min  0.8409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0550
_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)+(0.0897P)²+15.5930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                3441
_reflns_number_total             4073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800600gsup1.cif
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      ' C2/c'
_cod_database_code               4508991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cd1 Cd 0.0000 0.0000 0.0000 0.03453(18) Uani 1 2 d S
C1 C 0.1746(2) 0.5584(5) 0.1030(2) 0.0431(10) Uani 1 1 d .
C2 C 0.1992(2) 0.4561(5) 0.1541(3) 0.0436(10) Uani 1 1 d .
H2 H 0.1717 0.3941 0.1639 0.052 Uiso 1 1 calc R
C3 C 0.2644(2) 0.4457(5) 0.1906(2) 0.0398(9) Uani 1 1 d .
C4 C 0.3050(2) 0.5391(5) 0.1758(2) 0.0401(10) Uani 1 1 d .
H4 H 0.3486 0.5329 0.2001 0.048 Uiso 1 1 calc R
C5 C 0.28155(19) 0.6413(5) 0.1254(2) 0.0361(9) Uani 1 1 d .
C6 C 0.2164(2) 0.6494(5) 0.0897(2) 0.0402(9) Uani 1 1 d .
H6 H 0.2005 0.7182 0.0558 0.048 Uiso 1 1 calc R
C7 C 0.1038(2) 0.5702(5) 0.0637(3) 0.0572(14) Uani 1 1 d .
H7A H 0.0826 0.5820 0.0956 0.069 Uiso 1 1 calc R
H7B H 0.0952 0.6549 0.0352 0.069 Uiso 1 1 calc R
C8 C 0.0770(3) 0.4165(6) -0.0428(3) 0.0626(14) Uani 1 1 d .
H8 H 0.0923 0.4759 -0.0685 0.075 Uiso 1 1 calc R
C9 C 0.0505(2) 0.2871(6) -0.0609(3) 0.0560(13) Uani 1 1 d .
H9 H 0.0443 0.2412 -0.1019 0.067 Uiso 1 1 calc R
C10 C 0.05075(19) 0.3310(5) 0.0378(2) 0.0442(10) Uani 1 1 d .
H10 H 0.0449 0.3224 0.0788 0.053 Uiso 1 1 calc R
C11 C 0.2905(2) 0.3360(5) 0.2472(2) 0.0492(11) Uani 1 1 d .
H11A H 0.2559 0.2787 0.2500 0.059 Uiso 1 1 calc R
H11B H 0.3195 0.2724 0.2370 0.059 Uiso 1 1 calc R
C12 C 0.2978(2) 0.5009(5) 0.3447(3) 0.0451(11) Uani 1 1 d .
H12 H 0.2556 0.5302 0.3298 0.054 Uiso 1 1 calc R
C13 C 0.3460(2) 0.5428(6) 0.4023(2) 0.0432(10) Uani 1 1 d .
H13 H 0.3421 0.6078 0.4338 0.052 Uiso 1 1 calc R
C14 C 0.38581(19) 0.3944(5) 0.3522(2) 0.0406(10) Uani 1 1 d .
H14 H 0.4142 0.3360 0.3417 0.049 Uiso 1 1 calc R
C15 C 0.3237(2) 0.7508(5) 0.1108(3) 0.0465(11) Uani 1 1 d .
H15A H 0.3007 0.7931 0.0665 0.056 Uiso 1 1 calc R
H15B H 0.3328 0.8265 0.1444 0.056 Uiso 1 1 calc R
C16 C 0.4433(2) 0.7158(7) 0.1607(3) 0.0620(15) Uani 1 1 d .
H16 H 0.4528 0.7684 0.2006 0.074 Uiso 1 1 calc R
C17 C 0.4842(2) 0.6472(7) 0.1395(3) 0.0625(15) Uani 1 1 d .
H17 H 0.5278 0.6437 0.1634 0.075 Uiso 1 1 calc R
C18 C 0.3932(2) 0.6133(5) 0.0631(2) 0.0435(10) Uani 1 1 d .
H18 H 0.3604 0.5832 0.0237 0.052 Uiso 1 1 calc R
N1 N 0.07723(16) 0.4445(4) 0.0209(2) 0.0464(9) Uani 1 1 d .
N2 N 0.03384(16) 0.2330(4) -0.00990(19) 0.0419(8) Uani 1 1 d .
N3 N 0.32397(16) 0.4069(4) 0.31300(18) 0.0403(8) Uani 1 1 d .
N4 N 0.40161(18) 0.4747(4) 0.4072(2) 0.0411(9) Uani 1 1 d .
N5 N 0.38437(16) 0.6926(4) 0.11128(18) 0.0413(8) Uani 1 1 d .
N6 N 0.45315(17) 0.5826(4) 0.07757(19) 0.0447(9) Uani 1 1 d .
N7 N 0.0997(4) 0.5068(15) 0.2431(5) 0.151(5) Uani 1 1 d .
O1 O 0.1019(6) 0.3761(14) 0.2297(5) 0.221(6) Uani 1 1 d .
O2 O 0.1325(4) 0.5475(9) 0.2978(5) 0.147(3) Uani 1 1 d .
O3 O 0.0672(5) 0.5874(17) 0.2011(6) 0.245(7) Uani 1 1 d .
O4W O 0.2702(8) 0.240(2) 0.0369(7) 0.294(7) Uiso 1 1 d .
O5W O 0.0569(8) 0.806(2) 0.2759(9) 0.334(8) 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'
Cd Cd -0.8075 1.2024 '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'
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
N2 Cd1 N2 180.0(2) . 5
N2 Cd1 N4 94.12(12) . 8_455
N2 Cd1 N4 85.88(12) 5 8_455
N2 Cd1 N4 85.88(12) . 4_545
N2 Cd1 N4 94.12(12) 5 4_545
N4 Cd1 N4 180.0(3) 8_455 4_545
N2 Cd1 N6 90.39(13) . 3_445
N2 Cd1 N6 89.61(13) 5 3_445
N4 Cd1 N6 90.84(13) 8_455 3_445
N4 Cd1 N6 89.16(13) 4_545 3_445
N2 Cd1 N6 89.61(13) . 7
N2 Cd1 N6 90.39(13) 5 7
N4 Cd1 N6 89.16(13) 8_455 7
N4 Cd1 N6 90.84(13) 4_545 7
N6 Cd1 N6 180.00(13) 3_445 7
C6 C1 C2 118.3(4) . .
C6 C1 C7 120.9(5) . .
C2 C1 C7 120.8(4) . .
C3 C2 C1 120.9(4) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C4 C3 C2 119.2(4) . .
C4 C3 C11 120.4(4) . .
C2 C3 C11 120.4(4) . .
C5 C4 C3 120.8(4) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 118.9(4) . .
C4 C5 C15 122.3(4) . .
C6 C5 C15 118.6(4) . .
C1 C6 C5 121.9(4) . .
C1 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
N1 C7 C1 112.9(4) . .
N1 C7 H7A 109.0 . .
C1 C7 H7A 109.0 . .
N1 C7 H7B 109.0 . .
C1 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C9 C8 N1 106.8(5) . .
C9 C8 H8 126.6 . .
N1 C8 H8 126.6 . .
C8 C9 N2 109.5(5) . .
C8 C9 H9 125.2 . .
N2 C9 H9 125.2 . .
N2 C10 N1 112.4(4) . .
N2 C10 H10 123.8 . .
N1 C10 H10 123.8 . .
N3 C11 C3 110.8(4) . .
N3 C11 H11A 109.5 . .
C3 C11 H11A 109.5 . .
N3 C11 H11B 109.5 . .
C3 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C13 C12 N3 106.0(4) . .
C13 C12 H12 127.0 . .
N3 C12 H12 127.0 . .
C12 C13 N4 110.0(4) . .
C12 C13 H13 125.0 . .
N4 C13 H13 125.0 . .
N4 C14 N3 112.0(4) . .
N4 C14 H14 124.0 . .
N3 C14 H14 124.0 . .
N5 C15 C5 114.2(4) . .
N5 C15 H15A 108.7 . .
C5 C15 H15A 108.7 . .
N5 C15 H15B 108.7 . .
C5 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
C17 C16 N5 105.6(4) . .
C17 C16 H16 127.2 . .
N5 C16 H16 127.2 . .
C16 C17 N6 111.0(4) . .
C16 C17 H17 124.5 . .
N6 C17 H17 124.5 . .
N6 C18 N5 112.4(4) . .
N6 C18 H18 123.8 . .
N5 C18 H18 123.8 . .
C10 N1 C8 106.0(4) . .
C10 N1 C7 126.3(5) . .
C8 N1 C7 127.6(5) . .
C10 N2 C9 105.3(4) . .
C10 N2 Cd1 126.3(3) . .
C9 N2 Cd1 127.6(3) . .
C14 N3 C12 107.3(4) . .
C14 N3 C11 126.7(4) . .
C12 N3 C11 126.0(4) . .
C14 N4 C13 104.8(4) . .
C14 N4 Cd1 130.6(3) . 4
C13 N4 Cd1 124.6(3) . 4
C18 N5 C16 106.8(4) . .
C18 N5 C15 127.1(4) . .
C16 N5 C15 126.0(4) . .
C18 N6 C17 104.1(4) . .
C18 N6 Cd1 126.8(3) . 3
C17 N6 Cd1 126.6(3) . 3
O2 N7 O3 121.2(17) . .
O2 N7 O1 118.1(12) . .
O3 N7 O1 120.7(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.341(4) .
Cd1 N2 2.341(4) 5
Cd1 N4 2.371(4) 8_455
Cd1 N4 2.371(4) 4_545
Cd1 N6 2.392(4) 3_445
Cd1 N6 2.392(4) 7
C1 C6 1.377(6) .
C1 C2 1.393(7) .
C1 C7 1.513(6) .
C2 C3 1.392(6) .
C2 H2 0.9300 .
C3 C4 1.387(7) .
C3 C11 1.519(7) .
C4 C5 1.381(6) .
C4 H4 0.9300 .
C5 C6 1.388(6) .
C5 C15 1.508(6) .
C6 H6 0.9300 .
C7 N1 1.468(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.340(8) .
C8 N1 1.372(7) .
C8 H8 0.9300 .
C9 N2 1.367(6) .
C9 H9 0.9300 .
C10 N2 1.310(6) .
C10 N1 1.331(6) .
C10 H10 0.9300 .
C11 N3 1.471(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.356(7) .
C12 N3 1.367(6) .
C12 H12 0.9300 .
C13 N4 1.382(6) .
C13 H13 0.9300 .
C14 N4 1.318(6) .
C14 N3 1.342(5) .
C14 H14 0.9300 .
C15 N5 1.475(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.334(7) .
C16 N5 1.373(6) .
C16 H16 0.9300 .
C17 N6 1.374(6) .
C17 H17 0.9300 .
C18 N6 1.310(6) .
C18 N5 1.334(6) .
C18 H18 0.9300 .
N4 Cd1 2.371(4) 4
N6 Cd1 2.392(4) 3
N7 O2 1.180(13) .
N7 O3 1.188(12) .
N7 O1 1.258(16) .
O4W O4W 1.50(3) 7
