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#$Date: 2024-10-11 12:41:17 +0300 (Fri, 11 Oct 2024) $
#$Revision: 295430 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062450.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_4062450
loop_
_publ_author_name
'Coles, Martyn P.'
'Hitchcock, Peter B.'
_publ_section_title
;
 Exploration of the Suitability of Bicyclic Guanidinates as Ligands in Catalytic
 Chemistry Mediated by Titanium
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5201
_journal_page_last               5211
_journal_paper_doi               10.1021/om0341092
_journal_volume                  22
_journal_year                    2003
_chemical_formula_moiety         'C14 H24 Cl6 N6 Ti2'
_chemical_formula_structural     'C14 H24 Cl6 N6 Ti2'
_chemical_formula_sum            'C14 H24 Cl6 N6 Ti2'
_chemical_formula_weight         584.89
_space_group_IT_number           14
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.799(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2379(6)
_cell_length_b                   11.3740(8)
_cell_length_c                   10.6759(8)
_cell_measurement_temperature    173(2)
_cell_volume                     1121.63(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.732
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti 0.00115(6) 0.88472(5) 0.13420(5) 0.01726(19) Uani 1 1 d . . .
Cl1 Cl 0.10066(9) 1.09095(7) 0.07458(8) 0.0245(2) Uani 1 1 d . . .
Cl2 Cl -0.15016(8) 0.98404(8) 0.26591(8) 0.0280(2) Uani 1 1 d . . .
Cl3 Cl -0.11553(9) 0.71043(7) 0.15250(8) 0.0250(2) Uani 1 1 d . . .
N1 N 0.1903(3) 0.8207(2) 0.0750(3) 0.0211(6) Uani 1 1 d . . .
N2 N 0.1511(3) 0.8812(2) 0.2662(3) 0.0213(7) Uani 1 1 d . . .
N3 N 0.3964(3) 0.8591(2) 0.2052(3) 0.0220(7) Uani 1 1 d . . .
C1 C 0.2559(3) 0.8517(3) 0.1842(3) 0.0187(7) Uani 1 1 d . A .
C5 C 0.4506(4) 0.9070(3) 0.3246(3) 0.0271(9) Uani 1 1 d . A .
H5B H 0.5422 0.95 0.3109 0.033 Uiso 1 1 calc R . .
H5A H 0.4706 0.8419 0.3839 0.033 Uiso 1 1 calc R . .
C6 C 0.3385(4) 0.9900(3) 0.3798(4) 0.0290(9) Uani 1 1 d . . .
H6B H 0.371 1.0151 0.4644 0.035 Uiso 1 1 calc R A .
H6A H 0.33 1.061 0.3266 0.035 Uiso 1 1 calc R . .
C7 C 0.1924(4) 0.9312(3) 0.3884(3) 0.0296(9) Uani 1 1 d . A .
H7B H 0.1965 0.8681 0.4522 0.036 Uiso 1 1 calc R . .
H7A H 0.119 0.9895 0.4143 0.036 Uiso 1 1 calc R . .
C2 C 0.2788(4) 0.7905(4) -0.0321(4) 0.0341(9) Uani 0.693(19) 1 d P A 1
H2A H 0.2322 0.8218 -0.1092 0.041 Uiso 0.693(19) 1 calc PR A 1
H2B H 0.2832 0.7038 -0.0399 0.041 Uiso 0.693(19) 1 calc PR A 1
C3 C 0.4289(6) 0.8377(10) -0.0217(6) 0.027(2) Uani 0.693(19) 1 d P A 1
H3A H 0.4274 0.9228 -0.0415 0.032 Uiso 0.693(19) 1 calc PR A 1
H3B H 0.4901 0.7982 -0.0844 0.032 Uiso 0.693(19) 1 calc PR A 1
C4 C 0.4966(4) 0.8201(4) 0.1088(4) 0.0319(9) Uani 0.693(19) 1 d P A 1
H4A H 0.5198 0.7359 0.1215 0.038 Uiso 0.693(19) 1 calc PR A 1
H4B H 0.5879 0.8654 0.1157 0.038 Uiso 0.693(19) 1 calc PR A 1
C2A C 0.2788(4) 0.7905(4) -0.0321(4) 0.0341(9) Uani 0.307(19) 1 d P A 2
H2A1 H 0.2773 0.8567 -0.0922 0.041 Uiso 0.307(19) 1 calc PR A 2
H2A2 H 0.2363 0.7211 -0.0747 0.041 Uiso 0.307(19) 1 calc PR A 2
C3A C 0.4303(15) 0.764(2) 0.0040(17) 0.038(5) Uani 0.307(19) 1 d P A 2
H3A1 H 0.4368 0.6785 0.0183 0.045 Uiso 0.307(19) 1 calc PR A 2
H3A2 H 0.4906 0.7819 -0.0696 0.045 Uiso 0.307(19) 1 calc PR A 2
C4A C 0.4966(4) 0.8201(4) 0.1088(4) 0.0319(9) Uani 0.307(19) 1 d P A 2
H4A1 H 0.5516 0.8891 0.0789 0.038 Uiso 0.307(19) 1 calc PR A 2
H4A2 H 0.567 0.7648 0.1474 0.038 Uiso 0.307(19) 1 calc PR A 2
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
Ti N2 1.963(3) . ?
Ti N1 2.003(3) . ?
Ti Cl3 2.2662(10) . ?
Ti Cl2 2.2939(11) . ?
Ti Cl1 2.4230(9) 3_575 ?
Ti C1 2.435(3) . ?
Ti Cl1 2.6016(10) . ?
Cl1 Ti 2.4230(9) 3_575 ?
N1 C1 1.353(4) . ?
N1 C2 1.455(5) . ?
N2 C1 1.356(5) . ?
N2 C7 1.469(4) . ?
N3 C1 1.318(4) . ?
N3 C4 1.463(5) . ?
N3 C5 1.467(4) . ?
C5 C6 1.525(5) . ?
C6 C7 1.510(5) . ?
C2 C3 1.490(7) . ?
C3 C4 1.533(8) . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-10-11T12:38:43+03:00
'Updated bibliographic information.'
