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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/4/06/24/4062453.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_4062453
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'
_chemical_formula_structural     'C22 H42 Cl2 N8 Ti2'
_chemical_formula_sum            'C22 H42 Cl2 N8 Ti2'
_chemical_formula_weight         585.34
_chemical_name_common            '[{TiCl(C7H12N3)(NtBu)}2]'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 115.112(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8443(11)
_cell_length_b                   9.1562(4)
_cell_length_c                   19.2712(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2851.0(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.364
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062453
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti 0.05010(2) 0.04963(4) 0.07426(2) 0.01981(14) Uani 1 1 d . . .
Cl Cl -0.01634(4) 0.21898(6) 0.11917(3) 0.03602(18) Uani 1 1 d . . .
N1 N 0.13356(11) -0.0026(2) 0.18525(10) 0.0268(4) Uani 1 1 d . . .
N2 N 0.16925(11) 0.0103(2) 0.08936(10) 0.0271(4) Uani 1 1 d . . .
N3 N 0.26827(11) -0.0854(2) 0.20744(11) 0.0308(5) Uani 1 1 d . . .
N4 N -0.01396(10) -0.11347(18) 0.03255(10) 0.0210(4) Uani 1 1 d . . .
C1 C 0.19394(13) -0.0282(2) 0.16261(13) 0.0242(5) Uani 1 1 d . A .
C5 C 0.32739(14) -0.1134(3) 0.17466(15) 0.0398(6) Uani 1 1 d . A .
H5A H 0.3629 -0.1976 0.201 0.048 Uiso 1 1 calc R . .
H5B H 0.3634 -0.0271 0.1822 0.048 Uiso 1 1 calc R . .
C6 C 0.28134(15) -0.1457(3) 0.09003(15) 0.0402(6) Uani 1 1 d . . .
H6A H 0.2507 -0.2389 0.0828 0.048 Uiso 1 1 calc R A .
H6B H 0.3213 -0.1565 0.0672 0.048 Uiso 1 1 calc R . .
C7 C 0.22089(15) -0.0230(3) 0.04969(15) 0.0358(6) Uani 1 1 d . A .
H7A H 0.2521 0.0654 0.0481 0.043 Uiso 1 1 calc R . .
H7B H 0.1853 -0.0522 -0.0037 0.043 Uiso 1 1 calc R . .
C8 C -0.03162(13) -0.2497(2) 0.06502(12) 0.0248(5) Uani 1 1 d . A .
C9 C -0.09945(15) -0.3363(2) 0.00093(14) 0.0346(6) Uani 1 1 d . . .
H9A H -0.0806 -0.3615 -0.0385 0.052 Uiso 1 1 calc R A .
H9B H -0.1497 -0.2768 -0.0219 0.052 Uiso 1 1 calc R . .
H9C H -0.1114 -0.4259 0.0222 0.052 Uiso 1 1 calc R . .
C10 C -0.06051(16) -0.2111(3) 0.12635(14) 0.0369(6) Uani 1 1 d . . .
H10A H -0.1114 -0.1531 0.1036 0.055 Uiso 1 1 calc R A .
H10B H -0.0174 -0.1544 0.1669 0.055 Uiso 1 1 calc R . .
H10C H -0.0714 -0.3009 0.1482 0.055 Uiso 1 1 calc R . .
C11 C 0.04767(15) -0.3401(3) 0.09888(16) 0.0400(6) Uani 1 1 d . . .
H11A H 0.0654 -0.3638 0.0585 0.06 Uiso 1 1 calc R A .
H11B H 0.0374 -0.4305 0.1206 0.06 Uiso 1 1 calc R . .
H11C H 0.0912 -0.2839 0.1393 0.06 Uiso 1 1 calc R . .
C2 C 0.14878(15) -0.0318(3) 0.26393(13) 0.0341(6) Uani 0.893(7) 1 d P A 1
H2A H 0.1292 -0.1314 0.2676 0.041 Uiso 0.893(7) 1 calc PR A 1
H2B H 0.117 0.0383 0.28 0.041 Uiso 0.893(7) 1 calc PR A 1
C3 C 0.23924(18) -0.0194(3) 0.31703(16) 0.0384(9) Uani 0.893(7) 1 d P A 1
H3A H 0.2485 -0.0506 0.3692 0.046 Uiso 0.893(7) 1 calc PR A 1
H3B H 0.2572 0.0835 0.3196 0.046 Uiso 0.893(7) 1 calc PR A 1
C4 C 0.28979(15) -0.1155(3) 0.28790(14) 0.0370(6) Uani 0.893(7) 1 d P A 1
H4A H 0.3495 -0.0968 0.3186 0.044 Uiso 0.893(7) 1 calc PR A 1
H4B H 0.279 -0.2196 0.2941 0.044 Uiso 0.893(7) 1 calc PR A 1
C2A C 0.14878(15) -0.0318(3) 0.26393(13) 0.0341(6) Uani 0.107(7) 1 d P A 2
H2A1 H 0.0972 -0.0684 0.2653 0.041 Uiso 0.107(7) 1 calc PR A 2
H2A2 H 0.1641 0.0605 0.2934 0.041 Uiso 0.107(7) 1 calc PR A 2
C3A C 0.2173(12) -0.143(3) 0.3019(11) 0.027(7) Uani 0.107(7) 1 d P A 2
H3A1 H 0.2338 -0.1423 0.3578 0.033 Uiso 0.107(7) 1 calc PR A 2
H3A2 H 0.1957 -0.2418 0.2826 0.033 Uiso 0.107(7) 1 calc PR A 2
C4A C 0.28979(15) -0.1155(3) 0.28790(14) 0.0370(6) Uani 0.107(7) 1 d P A 2
H4A1 H 0.3268 -0.2016 0.3042 0.044 Uiso 0.107(7) 1 calc PR A 2
H4A2 H 0.3204 -0.0311 0.3192 0.044 Uiso 0.107(7) 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 N4 1.8447(17) . ?
Ti N4 1.9667(17) 5 ?
Ti N2 2.0519(18) . ?
Ti N1 2.0779(18) . ?
Ti Cl 2.3301(7) . ?
Ti C1 2.507(2) . ?
Ti Ti 2.8056(7) 5 ?
N1 C1 1.343(3) . ?
N1 C2 1.447(3) . ?
N2 C1 1.335(3) . ?
N2 C7 1.457(3) . ?
N3 C1 1.344(3) . ?
N3 C4 1.457(3) . ?
N3 C5 1.464(3) . ?
N4 C8 1.488(3) . ?
N4 Ti 1.9667(17) 5 ?
C5 C6 1.512(4) . ?
C6 C7 1.523(3) . ?
C8 C10 1.518(3) . ?
C8 C11 1.526(3) . ?
C8 C9 1.533(3) . ?
C2 C3 1.505(4) . ?
C3 C4 1.527(4) . ?
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.'
