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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/4/06/24/4062451.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_4062451
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         'C28 H38 N6 Ti1'
_chemical_formula_structural     'C28 H38 N6 TI'
_chemical_formula_sum            'C28 H38 N6 Ti'
_chemical_formula_weight         506.54
_chemical_name_common            '[Ti(Ch2Ph)2(C7H12N3)2]'
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      76
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3107(3)
_cell_length_b                   9.3107(3)
_cell_length_c                   30.4556(11)
_cell_measurement_temperature    173(2)
_cell_volume                     2640.17(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.274
_cod_database_code               4062451
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
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 0.09888(7) 0.77278(7) 0.05413(2) 0.0251(2) Uani 1 1 d . . .
N1 N -0.0168(3) 0.9643(3) 0.04426(11) 0.0280(8) Uani 1 1 d . . .
N2 N 0.0983(3) 0.9192(3) 0.10571(11) 0.0251(7) Uani 1 1 d . . .
N3 N -0.0788(3) 1.1042(3) 0.10711(12) 0.0289(8) Uani 1 1 d . . .
N4 N 0.2785(4) 0.8132(3) 0.01636(11) 0.0299(8) Uani 1 1 d . . .
N5 N 0.1237(4) 0.6473(3) -0.00248(11) 0.0287(8) Uani 1 1 d . . .
N6 N 0.3533(4) 0.6399(4) -0.03651(12) 0.0338(8) Uani 1 1 d . . .
C1 C -0.0010(4) 1.0008(4) 0.08669(14) 0.0255(9) Uani 1 1 d . . .
C2 C -0.1276(5) 1.0329(5) 0.01816(15) 0.0359(10) Uani 1 1 d . . .
H2A H -0.2154 0.9729 0.0185 0.043 Uiso 1 1 calc R . .
H2B H -0.0946 1.0409 -0.0127 0.043 Uiso 1 1 calc R . .
C3 C -0.1627(5) 1.1816(5) 0.03574(14) 0.0403(11) Uani 1 1 d . . .
H3A H -0.08 1.2465 0.0308 0.048 Uiso 1 1 calc R . .
H3B H -0.2464 1.2211 0.0197 0.048 Uiso 1 1 calc R . .
C4 C -0.1961(5) 1.1749(5) 0.08420(14) 0.0374(11) Uani 1 1 d . . .
H4A H -0.209 1.2733 0.0959 0.045 Uiso 1 1 calc R . .
H4B H -0.2864 1.121 0.0889 0.045 Uiso 1 1 calc R . .
C5 C -0.0661(5) 1.1188(5) 0.15516(15) 0.0381(11) Uani 1 1 d . . .
H5A H -0.1358 1.0543 0.1698 0.046 Uiso 1 1 calc R . .
H5B H -0.0884 1.2188 0.1639 0.046 Uiso 1 1 calc R . .
C6 C 0.0833(5) 1.0813(5) 0.16938(15) 0.0380(11) Uani 1 1 d . . .
H6A H 0.1518 1.1527 0.1575 0.046 Uiso 1 1 calc R . .
H6B H 0.0893 1.0837 0.2018 0.046 Uiso 1 1 calc R . .
C7 C 0.1230(5) 0.9325(5) 0.15293(15) 0.0370(11) Uani 1 1 d . . .
H7A H 0.2255 0.9136 0.1594 0.044 Uiso 1 1 calc R . .
H7B H 0.065 0.8597 0.1686 0.044 Uiso 1 1 calc R . .
C8 C 0.2556(4) 0.6976(4) -0.00896(13) 0.0258(9) Uani 1 1 d . . .
C9 C 0.4143(5) 0.8885(5) 0.01427(16) 0.0431(12) Uani 1 1 d . . .
H9A H 0.4753 0.8586 0.0393 0.052 Uiso 1 1 calc R . .
H9B H 0.397 0.993 0.0168 0.052 Uiso 1 1 calc R . .
C10 C 0.4925(5) 0.8578(5) -0.02831(18) 0.0504(13) Uani 1 1 d . . .
H10A H 0.5916 0.896 -0.0265 0.06 Uiso 1 1 calc R . .
H10B H 0.443 0.9074 -0.0528 0.06 Uiso 1 1 calc R . .
C11 C 0.4978(5) 0.6990(5) -0.03754(17) 0.0473(13) Uani 1 1 d . . .
H11A H 0.5413 0.682 -0.0667 0.057 Uiso 1 1 calc R . .
H11B H 0.5581 0.6506 -0.0152 0.057 Uiso 1 1 calc R . .
C12 C 0.3214(6) 0.5055(5) -0.05925(18) 0.0521(14) Uani 1 1 d . . .
H12A H 0.3574 0.4234 -0.0418 0.063 Uiso 1 1 calc R . .
H12B H 0.3704 0.5042 -0.0881 0.063 Uiso 1 1 calc R . .
C13 C 0.1632(6) 0.4912(5) -0.06575(18) 0.0529(14) Uani 1 1 d . . .
H13A H 0.1309 0.5627 -0.0877 0.063 Uiso 1 1 calc R . .
H13B H 0.1416 0.3944 -0.0774 0.063 Uiso 1 1 calc R . .
C14 C 0.0813(6) 0.5136(5) -0.02359(16) 0.0449(12) Uani 1 1 d . . .
H14A H -0.023 0.516 -0.0299 0.054 Uiso 1 1 calc R . .
H14B H 0.0999 0.4323 -0.0034 0.054 Uiso 1 1 calc R . .
C15 C -0.0943(4) 0.6410(4) 0.06011(15) 0.0337(10) Uani 1 1 d . . .
H15A H -0.1569 0.6592 0.0344 0.04 Uiso 1 1 calc R . .
H15B H -0.0662 0.5385 0.0594 0.04 Uiso 1 1 calc R . .
C16 C -0.1779(4) 0.6680(4) 0.10072(14) 0.0318(10) Uani 1 1 d . . .
C17 C -0.2781(4) 0.7794(5) 0.10358(16) 0.0393(11) Uani 1 1 d . . .
H17 H -0.2928 0.8394 0.0788 0.047 Uiso 1 1 calc R . .
C18 C -0.3563(5) 0.8052(5) 0.14133(17) 0.0467(13) Uani 1 1 d . . .
H18 H -0.4247 0.8809 0.1418 0.056 Uiso 1 1 calc R . .
C19 C -0.3363(5) 0.7222(6) 0.17824(17) 0.0523(14) Uani 1 1 d . . .
H19 H -0.3899 0.7401 0.2042 0.063 Uiso 1 1 calc R . .
C20 C -0.2372(6) 0.6129(6) 0.17673(17) 0.0509(13) Uani 1 1 d . . .
H20 H -0.2221 0.5552 0.202 0.061 Uiso 1 1 calc R . .
C21 C -0.1590(5) 0.5852(5) 0.13897(15) 0.0406(11) Uani 1 1 d . . .
H21 H -0.0913 0.5089 0.1389 0.049 Uiso 1 1 calc R . .
C22 C 0.2117(4) 0.6464(4) 0.10359(14) 0.0311(10) Uani 1 1 d . . .
H22A H 0.283 0.709 0.1183 0.037 Uiso 1 1 calc R . .
H22B H 0.1415 0.6155 0.1261 0.037 Uiso 1 1 calc R . .
C23 C 0.2870(5) 0.5174(4) 0.08678(14) 0.0317(10) Uani 1 1 d . . .
C24 C 0.4297(4) 0.5260(4) 0.07314(14) 0.0323(10) Uani 1 1 d . . .
H24 H 0.4782 0.6155 0.0754 0.039 Uiso 1 1 calc R . .
C25 C 0.5029(5) 0.4100(4) 0.05649(17) 0.0404(11) Uani 1 1 d . . .
H25 H 0.5993 0.4206 0.0469 0.048 Uiso 1 1 calc R . .
C26 C 0.4356(5) 0.2771(5) 0.05378(17) 0.0423(11) Uani 1 1 d . . .
H26 H 0.4859 0.1958 0.0428 0.051 Uiso 1 1 calc R . .
C27 C 0.2944(5) 0.2648(5) 0.06723(16) 0.0459(13) Uani 1 1 d . . .
H27 H 0.2469 0.1748 0.0652 0.055 Uiso 1 1 calc R . .
C28 C 0.2219(5) 0.3826(4) 0.08357(15) 0.0349(11) Uani 1 1 d . . .
H28 H 0.1251 0.3717 0.0929 0.042 Uiso 1 1 calc R . .
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 2.064(3) . ?
Ti N2 2.080(3) . ?
Ti N5 2.095(3) . ?
Ti N1 2.105(3) . ?
Ti C22 2.181(4) . ?
Ti C15 2.185(4) . ?
Ti C8 2.512(4) . ?
Ti C1 2.521(4) . ?
N1 C1 1.344(5) . ?
N1 C2 1.450(5) . ?
N2 C1 1.330(5) . ?
N2 C7 1.462(6) . ?
N3 C1 1.355(5) . ?
N3 C4 1.454(5) . ?
N3 C5 1.474(6) . ?
N4 C8 1.341(5) . ?
N4 C9 1.447(6) . ?
N5 C8 1.329(5) . ?
N5 C14 1.455(5) . ?
N6 C8 1.349(5) . ?
N6 C11 1.454(6) . ?
N6 C12 1.461(6) . ?
C2 C3 1.520(6) . ?
C3 C4 1.510(6) . ?
C5 C6 1.498(6) . ?
C6 C7 1.519(6) . ?
C9 C10 1.514(7) . ?
C10 C11 1.506(7) . ?
C12 C13 1.492(7) . ?
C13 C14 1.508(7) . ?
C15 C16 1.483(6) . ?
C16 C17 1.398(6) . ?
C16 C21 1.408(6) . ?
C17 C18 1.382(7) . ?
C18 C19 1.377(7) . ?
C19 C20 1.374(8) . ?
C20 C21 1.385(7) . ?
C22 C23 1.481(6) . ?
C23 C24 1.395(6) . ?
C23 C28 1.397(6) . ?
C24 C25 1.374(6) . ?
C25 C26 1.390(6) . ?
C26 C27 1.381(6) . ?
C27 C28 1.381(6) . ?
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.'
