#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/74/7007455.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_7007455
loop_
_publ_author_name
'Schiller, Alexander'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Enhanced hydrolytic activity of Cu(II) and Zn(II) complexes in highly
 cross-linked polymers.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3858
_journal_page_last               3867
_journal_paper_doi               10.1039/b605676h
_journal_year                    2006
_chemical_formula_moiety         'C18 H21 N7, 2(H2 O)'
_chemical_formula_sum            'C18 H25 N7 O2'
_chemical_formula_weight         371.45
_chemical_name_common            Tris((1-vinylimidazol-2-yl)methyl)amine
_chemical_name_systematic
;
Tris[(1-vinylimidazol-2-yl)methyl]amine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.105(15)
_cell_angle_beta                 94.136(17)
_cell_angle_gamma                103.709(16)
_cell_formula_units_Z            2
_cell_length_a                   8.7133(17)
_cell_length_b                   10.2885(18)
_cell_length_c                   12.011(2)
_cell_measurement_reflns_used    2798
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      24.8236
_cell_measurement_theta_min      2.03695
_cell_volume                     1039.0(3)
_computing_cell_refinement       'Oxford Diffraction, CrysAlis RED'
_computing_data_collection       'Oxford Diffraction, CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction, CrysAlis RED'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6178
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3200
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0530
_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)+(0.0846P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                2248
_reflns_number_total             3200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605676h.txt
_cod_data_source_block           ligand5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1038.9(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007455
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
N1 N 0.0616(2) 0.31693(16) 0.20434(14) 0.0300(5) Uani 1 1 d . . .
N2 N 0.2267(3) 0.13171(19) 0.02765(17) 0.0432(6) Uani 1 1 d . . .
N3 N 0.2978(2) 0.12187(17) 0.21059(16) 0.0338(5) Uani 1 1 d . . .
N4 N -0.0915(2) 0.18649(18) 0.43622(16) 0.0386(5) Uani 1 1 d . . .
N5 N 0.1040(2) 0.37412(17) 0.47094(15) 0.0342(5) Uani 1 1 d . . .
N6 N 0.1218(2) 0.65319(18) 0.17521(17) 0.0437(6) Uani 1 1 d . . .
N7 N 0.3409(2) 0.57331(19) 0.17308(17) 0.0432(5) Uani 1 1 d . . .
C1 C 0.0287(3) 0.1721(2) 0.16133(19) 0.0341(6) Uani 1 1 d . . .
H1A H -0.0487 0.1541 0.0942 0.041 Uiso 1 1 calc R . .
H1B H -0.0176 0.1150 0.2193 0.041 Uiso 1 1 calc R . .
C2 C 0.1813(3) 0.1389(2) 0.1317(2) 0.0344(6) Uani 1 1 d . . .
C3 C 0.3798(3) 0.1088(2) 0.0414(2) 0.0478(7) Uani 1 1 d . . .
H3 H 0.4433 0.0993 -0.0183 0.057 Uiso 1 1 calc R . .
C4 C 0.4252(3) 0.1018(2) 0.1516(2) 0.0421(6) Uani 1 1 d . . .
H4 H 0.5224 0.0866 0.1821 0.051 Uiso 1 1 calc R . .
C5 C 0.2892(3) 0.1254(2) 0.3297(2) 0.0362(6) Uani 1 1 d . . .
H5 H 0.2035 0.1550 0.3588 0.043 Uiso 1 1 calc R . .
C6 C 0.3905(3) 0.0909(2) 0.4023(2) 0.0442(6) Uani 1 1 d . . .
H6A H 0.4779 0.0607 0.3768 0.053 Uiso 1 1 calc R . .
H6B H 0.3759 0.0963 0.4800 0.053 Uiso 1 1 calc R . .
C7 C -0.0569(3) 0.3422(2) 0.28163(19) 0.0327(6) Uani 1 1 d . . .
H7A H -0.1644 0.2909 0.2510 0.039 Uiso 1 1 calc R . .
H7B H -0.0558 0.4389 0.2875 0.039 Uiso 1 1 calc R . .
C8 C -0.0196(3) 0.3010(2) 0.39570(19) 0.0315(5) Uani 1 1 d . . .
C9 C -0.0120(3) 0.1868(2) 0.5414(2) 0.0433(6) Uani 1 1 d . . .
H9 H -0.0376 0.1178 0.5903 0.052 Uiso 1 1 calc R . .
C10 C 0.1089(3) 0.3014(2) 0.5642(2) 0.0422(6) Uani 1 1 d . . .
H10 H 0.1807 0.3258 0.6299 0.051 Uiso 1 1 calc R . .
C11 C 0.2083(3) 0.5011(2) 0.4542(2) 0.0391(6) Uani 1 1 d . . .
H11 H 0.1839 0.5440 0.3901 0.047 Uiso 1 1 calc R . .
C12 C 0.3360(3) 0.5625(3) 0.5218(2) 0.0541(7) Uani 1 1 d . . .
H12A H 0.3641 0.5226 0.5867 0.065 Uiso 1 1 calc R . .
H12B H 0.3993 0.6463 0.5053 0.065 Uiso 1 1 calc R . .
C13 C 0.0750(3) 0.4066(2) 0.11145(18) 0.0315(5) Uani 1 1 d . . .
H13A H -0.0321 0.4135 0.0832 0.038 Uiso 1 1 calc R . .
H13B H 0.1228 0.3676 0.0489 0.038 Uiso 1 1 calc R . .
C14 C 0.1763(3) 0.5450(2) 0.15180(19) 0.0353(6) Uani 1 1 d . . .
C15 C 0.2563(4) 0.7554(3) 0.2145(2) 0.0600(8) Uani 1 1 d . . .
H15 H 0.2543 0.8450 0.2384 0.072 Uiso 1 1 calc R . .
C16 C 0.3886(4) 0.7093(3) 0.2137(2) 0.0572(8) Uani 1 1 d . . .
H16 H 0.4940 0.7593 0.2364 0.069 Uiso 1 1 calc R . .
C17 C 0.4365(3) 0.4804(3) 0.1576(2) 0.0509(7) Uani 1 1 d . . .
H17 H 0.3846 0.3875 0.1482 0.061 Uiso 1 1 calc R . .
C18 C 0.5929(4) 0.5135(4) 0.1554(3) 0.0710(9) Uani 1 1 d . . .
H18A H 0.6490 0.6054 0.1645 0.085 Uiso 1 1 calc R . .
H18B H 0.6488 0.4454 0.1446 0.085 Uiso 1 1 calc R . .
O1 O -0.3026(2) -0.03609(18) 0.30037(15) 0.0495(5) Uani 1 1 d D . .
H1C H -0.237(3) 0.035(2) 0.352(2) 0.074 Uiso 1 1 d D . .
H1D H -0.236(3) -0.092(2) 0.275(2) 0.074 Uiso 1 1 d D . .
O2 O 0.1083(3) 0.17940(19) -0.18665(15) 0.0596(6) Uani 1 1 d D . .
H2C H 0.047(3) 0.244(3) -0.183(3) 0.089 Uiso 1 1 d D . .
H2D H 0.147(4) 0.169(3) -0.1102(17) 0.089 Uiso 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'
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
C13 N1 C7 111.89(16) . . ?
C13 N1 C1 111.88(16) . . ?
C7 N1 C1 111.82(15) . . ?
C2 N2 C3 104.7(2) . . ?
C2 N3 C4 106.95(19) . . ?
C2 N3 C5 126.18(19) . . ?
C4 N3 C5 126.9(2) . . ?
C8 N4 C9 105.85(19) . . ?
C8 N5 C10 107.37(18) . . ?
C8 N5 C11 125.8(2) . . ?
C10 N5 C11 126.8(2) . . ?
C14 N6 C15 105.2(2) . . ?
C14 N7 C16 105.7(2) . . ?
C14 N7 C17 125.9(2) . . ?
C16 N7 C17 128.4(2) . . ?
N1 C1 C2 109.42(17) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 N3 111.5(2) . . ?
N2 C2 C1 124.7(2) . . ?
N3 C2 C1 123.71(19) . . ?
C4 C3 N2 111.3(2) . . ?
C4 C3 H3 124.3 . . ?
N2 C3 H3 124.3 . . ?
C3 C4 N3 105.6(2) . . ?
C3 C4 H4 127.2 . . ?
N3 C4 H4 127.2 . . ?
C6 C5 N3 125.5(2) . . ?
C6 C5 H5 117.3 . . ?
N3 C5 H5 117.3 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
N1 C7 C8 110.59(18) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N4 C8 N5 110.7(2) . . ?
N4 C8 C7 125.7(2) . . ?
N5 C8 C7 123.45(19) . . ?
C10 C9 N4 110.4(2) . . ?
C10 C9 H9 124.8 . . ?
N4 C9 H9 124.8 . . ?
C9 C10 N5 105.7(2) . . ?
C9 C10 H10 127.1 . . ?
N5 C10 H10 127.1 . . ?
C12 C11 N5 124.8(2) . . ?
C12 C11 H11 117.6 . . ?
N5 C11 H11 117.6 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
N1 C13 C14 110.57(18) . . ?
N1 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N6 C14 N7 111.40(19) . . ?
N6 C14 C13 125.3(2) . . ?
N7 C14 C13 123.3(2) . . ?
C16 C15 N6 110.8(2) . . ?
C16 C15 H15 124.6 . . ?
N6 C15 H15 124.6 . . ?
C15 C16 N7 106.9(2) . . ?
C15 C16 H16 126.6 . . ?
N7 C16 H16 126.6 . . ?
C18 C17 N7 124.9(3) . . ?
C18 C17 H17 117.6 . . ?
N7 C17 H17 117.6 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
H1C O1 H1D 107(2) . . ?
H2C O2 H2D 107.9(19) . . ?
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
N1 C13 1.492(3) . ?
N1 C7 1.492(3) . ?
N1 C1 1.495(3) . ?
N2 C2 1.340(3) . ?
N2 C3 1.409(3) . ?
N3 C2 1.389(3) . ?
N3 C4 1.406(3) . ?
N3 C5 1.437(3) . ?
N4 C8 1.339(3) . ?
N4 C9 1.395(3) . ?
N5 C8 1.386(3) . ?
N5 C10 1.395(3) . ?
N5 C11 1.440(3) . ?
N6 C14 1.330(3) . ?
N6 C15 1.403(3) . ?
N7 C14 1.395(3) . ?
N7 C16 1.402(3) . ?
N7 C17 1.420(3) . ?
C1 C2 1.509(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 C4 1.366(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.322(3) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C7 C8 1.499(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.377(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.326(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C13 C14 1.512(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.347(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.327(4) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
O1 H1C 0.967(17) . ?
O1 H1D 0.955(16) . ?
O2 H2C 0.946(17) . ?
O2 H2D 0.976(17) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1C N4 0.967(17) 1.926(18) 2.885(3) 171(3) .
O2 H2D N2 0.976(17) 1.852(17) 2.823(3) 173(2) .
O1 H1D O2 0.955(16) 1.922(18) 2.852(3) 164(3) 2
O2 H2C N6 0.946(17) 2.008(18) 2.940(3) 168(3) 2_565
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
C13 N1 C1 C2 80.0(2) . . . . ?
C7 N1 C1 C2 -153.58(19) . . . . ?
C3 N2 C2 N3 0.1(2) . . . . ?
C3 N2 C2 C1 175.6(2) . . . . ?
C4 N3 C2 N2 -0.3(2) . . . . ?
C5 N3 C2 N2 179.18(18) . . . . ?
C4 N3 C2 C1 -175.89(19) . . . . ?
C5 N3 C2 C1 3.6(3) . . . . ?
N1 C1 C2 N2 -99.3(2) . . . . ?
N1 C1 C2 N3 75.6(2) . . . . ?
C2 N2 C3 C4 0.2(3) . . . . ?
N2 C3 C4 N3 -0.4(3) . . . . ?
C2 N3 C4 C3 0.5(2) . . . . ?
C5 N3 C4 C3 -179.1(2) . . . . ?
C2 N3 C5 C6 170.1(2) . . . . ?
C4 N3 C5 C6 -10.5(3) . . . . ?
C13 N1 C7 C8 -154.85(17) . . . . ?
C1 N1 C7 C8 78.7(2) . . . . ?
C9 N4 C8 N5 0.5(2) . . . . ?
C9 N4 C8 C7 176.1(2) . . . . ?
C10 N5 C8 N4 -0.4(2) . . . . ?
C11 N5 C8 N4 178.99(19) . . . . ?
C10 N5 C8 C7 -176.14(19) . . . . ?
C11 N5 C8 C7 3.3(3) . . . . ?
N1 C7 C8 N4 -100.6(2) . . . . ?
N1 C7 C8 N5 74.5(2) . . . . ?
C8 N4 C9 C10 -0.4(3) . . . . ?
N4 C9 C10 N5 0.2(3) . . . . ?
C8 N5 C10 C9 0.2(2) . . . . ?
C11 N5 C10 C9 -179.3(2) . . . . ?
C8 N5 C11 C12 -172.5(2) . . . . ?
C10 N5 C11 C12 6.8(4) . . . . ?
C7 N1 C13 C14 79.1(2) . . . . ?
C1 N1 C13 C14 -154.57(18) . . . . ?
C15 N6 C14 N7 -0.7(3) . . . . ?
C15 N6 C14 C13 177.1(2) . . . . ?
C16 N7 C14 N6 0.7(3) . . . . ?
C17 N7 C14 N6 179.7(2) . . . . ?
C16 N7 C14 C13 -177.2(2) . . . . ?
C17 N7 C14 C13 1.8(4) . . . . ?
N1 C13 C14 N6 -103.7(3) . . . . ?
N1 C13 C14 N7 73.9(3) . . . . ?
C14 N6 C15 C16 0.5(3) . . . . ?
N6 C15 C16 N7 -0.1(3) . . . . ?
C14 N7 C16 C15 -0.4(3) . . . . ?
C17 N7 C16 C15 -179.3(3) . . . . ?
C14 N7 C17 C18 165.1(3) . . . . ?
C16 N7 C17 C18 -16.2(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21144341
