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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/4/06/24/4062452.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_4062452
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         '(C22 H42 Cl2 N8 Ti2)(C7 H8)'
_chemical_formula_sum            'C29 H50 Cl2 N8 Ti2'
_chemical_formula_weight         677.47
_chemical_name_common            '[{TiCl(NtBu)(C7H12N3)}2].toluene'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 102.882(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8220(5)
_cell_length_b                   10.4833(4)
_cell_length_c                   15.3615(8)
_cell_measurement_temperature    173(2)
_cell_volume                     1698.90(13)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.324
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062452
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
Ti Ti 0.37662(7) 0.03951(7) 0.00055(5) 0.0236(3) Uani 1 1 d . . 1
Cl Cl 0.28892(11) -0.07801(12) 0.10209(8) 0.0411(4) Uani 1 1 d . A 1
N1 N 0.1980(3) 0.0972(3) -0.0689(3) 0.0312(10) Uani 1 1 d . B 1
N2 N 0.3688(3) 0.2165(3) -0.0558(3) 0.0297(10) Uani 1 1 d . B 1
N3 N 0.1799(3) 0.2900(3) -0.1524(3) 0.0317(10) Uani 1 1 d . B 1
N4 N 0.5520(3) 0.0648(3) 0.0702(2) 0.0244(9) Uani 1 1 d . . 1
C1 C 0.2458(4) 0.2052(4) -0.0941(3) 0.0268(11) Uani 1 1 d . B 1
C2 C 0.0620(4) 0.0759(5) -0.0949(3) 0.0375(13) Uani 1 1 d . B 1
H2A H 0.0197 0.1172 -0.0513 0.045 Uiso 1 1 calc R B 1
H2B H 0.044 -0.0167 -0.0954 0.045 Uiso 1 1 calc R B 1
C3 C 0.0112(5) 0.1312(5) -0.1871(3) 0.0427(14) Uani 1 1 d . B 1
H3A H 0.0466 0.0831 -0.2313 0.051 Uiso 1 1 calc R B 1
H3B H -0.0822 0.1218 -0.2031 0.051 Uiso 1 1 calc R B 1
C4 C 0.0452(5) 0.2700(5) -0.1906(3) 0.0429(14) Uani 1 1 d . B 1
H4A H 0.0247 0.2995 -0.2534 0.051 Uiso 1 1 calc R B 1
H4B H -0.0056 0.3209 -0.157 0.051 Uiso 1 1 calc R B 1
C5 C 0.2389(5) 0.4083(5) -0.1718(3) 0.0426(14) Uani 1 1 d . B 1
H5A H 0.1813 0.4804 -0.1678 0.051 Uiso 1 1 calc R B 1
H5B H 0.2511 0.4051 -0.2337 0.051 Uiso 1 1 calc R B 1
C6 C 0.3659(5) 0.4325(5) -0.1084(4) 0.0490(15) Uani 1 1 d . B 1
H6A H 0.4139 0.496 -0.1352 0.059 Uiso 1 1 calc R B 1
H6B H 0.3515 0.4686 -0.0519 0.059 Uiso 1 1 calc R B 1
C7 C 0.4422(4) 0.3134(4) -0.0886(3) 0.0359(12) Uani 1 1 d . B 1
H7A H 0.4663 0.2828 -0.1435 0.043 Uiso 1 1 calc R B 1
H7B H 0.5209 0.3311 -0.0432 0.043 Uiso 1 1 calc R B 1
C8 C 0.5979(4) 0.1412(4) 0.1528(3) 0.0311(12) Uani 1 1 d . C 1
C9 C 0.4960(5) 0.2351(5) 0.1657(3) 0.0406(13) Uani 1 1 d . C 1
H9A H 0.476 0.2932 0.1145 0.061 Uiso 1 1 calc R C 1
H9B H 0.5269 0.2844 0.2204 0.061 Uiso 1 1 calc R C 1
H9C H 0.4194 0.1882 0.1705 0.061 Uiso 1 1 calc R C 1
C10 C 0.7172(5) 0.2136(5) 0.1440(4) 0.0481(15) Uani 1 1 d . C 1
H10A H 0.7821 0.1527 0.1353 0.072 Uiso 1 1 calc R C 1
H10B H 0.7493 0.2632 0.1984 0.072 Uiso 1 1 calc R C 1
H10C H 0.6966 0.2712 0.0926 0.072 Uiso 1 1 calc R C 1
C11 C 0.6292(5) 0.0489(5) 0.2316(3) 0.0507(15) Uani 1 1 d . C 1
H11A H 0.6936 -0.012 0.222 0.076 Uiso 1 1 calc R C 1
H11B H 0.5524 0.0027 0.2367 0.076 Uiso 1 1 calc R C 1
H11C H 0.6618 0.0968 0.2867 0.076 Uiso 1 1 calc R C 1
C13 C -0.0521(17) 0.3829(19) 0.0169(11) 0.155(7) Uani 1 1 d . D 1
H13 H -0.0855 0.3027 0.029 0.186 Uiso 1 1 calc R D 1
C14 C -0.1223(15) 0.4683(19) -0.0298(10) 0.134(5) Uani 1 1 d . . 1
H14 H -0.2096 0.4501 -0.0522 0.16 Uiso 1 1 calc R . 1
C15 C 0.141(2) 0.3306(17) 0.0925(11) 0.102(6) Uani 0.5 1 d P E 1
H15A H 0.0885 0.2559 0.0971 0.153 Uiso 0.25 1 calc PR E 1
H15B H 0.1784 0.363 0.1524 0.153 Uiso 0.25 1 calc PR E 1
H15C H 0.2089 0.3063 0.0628 0.153 Uiso 0.25 1 calc PR E 1
H15D H 0.2287 0.3609 0.1111 0.153 Uiso 0.25 1 calc PR E 1
H15E H 0.1388 0.2538 0.0558 0.153 Uiso 0.25 1 calc PR E 1
H15F H 0.1083 0.3105 0.1454 0.153 Uiso 0.25 1 calc PR E 1
C12 C 0.0759(18) 0.4134(15) 0.0491(7) 0.119(4) Uani 1 1 d . . 1
H12 H 0.1354 0.3552 0.084 0.143 Uiso 0.5 1 d P F 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 N4 1.830(3) 3_655 ?
Ti N4 1.978(3) . ?
Ti N2 2.042(4) . ?
Ti N1 2.079(3) . ?
Ti Cl 2.3476(14) . ?
Ti C1 2.493(4) . ?
N1 C1 1.337(5) . ?
N1 C2 1.454(5) . ?
N2 C1 1.336(5) . ?
N2 C7 1.448(6) . ?
N3 C1 1.348(5) . ?
N3 C5 1.456(6) . ?
N3 C4 1.460(6) . ?
N4 C8 1.488(5) . ?
N4 Ti 1.830(3) 3_655 ?
C2 C3 1.515(6) . ?
C3 C4 1.505(7) . ?
C5 C6 1.518(7) . ?
C6 C7 1.490(6) . ?
C8 C9 1.524(6) . ?
C8 C11 1.528(6) . ?
C8 C10 1.530(6) . ?
C13 C14 1.285(17) . ?
C13 C12 1.400(18) . ?
C14 C12 1.394(18) 3_565 ?
C15 C12 1.219(17) . ?
C12 C14 1.394(18) 3_565 ?
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.'
