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#$Date: 2025-08-20 15:05:43 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/25/4062549.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_4062549
loop_
_publ_author_name
'Scholz, Joachim'
'Kahlert, Steffen'
'Görls, Helmar'
_publ_section_title
;
 Synthesis and Structure of the First Homoleptic 1-Aza-1,3-diene Titanium
 Complex: A Tightrope Walk between Ligand Coordination and Ligand Coupling
;
_journal_coden_ASTM              ORGND7
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1594
_journal_page_last               1603
_journal_paper_doi               10.1021/om0341956
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C21 H25 N'
_chemical_formula_weight         291.42
_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                90.00
_cell_angle_beta                 98.733(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.656(2)
_cell_length_b                   7.7290(1)
_cell_length_c                   26.880(5)
_cell_measurement_temperature    183(2)
_cell_volume                     3625(1)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.068
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062549
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
N1A N 0.19783(18) 0.3313(5) 0.17326(14) 0.0516(10) Uani 1 1 d . . .
C1A C 0.1361(2) 0.3192(6) 0.19240(17) 0.0518(12) Uani 1 1 d . . .
H1AB H 0.0931 0.2635 0.1735 0.062 Uiso 1 1 calc R . .
C2A C 0.1287(2) 0.3864(6) 0.24135(17) 0.0516(12) Uani 1 1 d . . .
H2AA H 0.1697 0.4520 0.2590 0.062 Uiso 1 1 calc R . .
C3A C 0.0656(2) 0.3594(6) 0.26317(17) 0.0527(12) Uani 1 1 d . . .
H3AA H 0.0244 0.3021 0.2430 0.063 Uiso 1 1 calc R . .
C4A C 0.0528(2) 0.4069(6) 0.31357(18) 0.0527(12) Uani 1 1 d . . .
C5A C -0.0189(3) 0.3857(7) 0.3282(2) 0.0670(15) Uani 1 1 d . . .
H5AA H -0.0599 0.3407 0.3047 0.080 Uiso 1 1 calc R . .
C6A C -0.0317(3) 0.4286(8) 0.3759(2) 0.0782(17) Uani 1 1 d . . .
H6AA H -0.0814 0.4134 0.3848 0.094 Uiso 1 1 calc R . .
C7A C 0.0264(3) 0.4934(7) 0.4113(2) 0.0748(16) Uani 1 1 d . . .
H7AA H 0.0174 0.5230 0.4441 0.090 Uiso 1 1 calc R . .
C8A C 0.0978(3) 0.5139(7) 0.3974(2) 0.0738(15) Uani 1 1 d . . .
H8AA H 0.1385 0.5570 0.4214 0.089 Uiso 1 1 calc R . .
C9A C 0.1118(3) 0.4734(7) 0.34971(18) 0.0600(13) Uani 1 1 d . . .
H9AA H 0.1615 0.4904 0.3411 0.072 Uiso 1 1 calc R . .
C10A C 0.2006(2) 0.2537(6) 0.12520(17) 0.0511(12) Uani 1 1 d . . .
C11A C 0.2478(2) 0.1049(6) 0.12361(18) 0.0525(12) Uani 1 1 d . . .
C12A C 0.2516(3) 0.0306(7) 0.07709(19) 0.0622(14) Uani 1 1 d . . .
H12A H 0.2826 -0.0691 0.0755 0.075 Uiso 1 1 calc R . .
C13A C 0.2119(3) 0.0963(7) 0.0331(2) 0.0692(15) Uani 1 1 d . . .
H13A H 0.2144 0.0407 0.0018 0.083 Uiso 1 1 calc R . .
C14A C 0.1681(3) 0.2452(8) 0.03491(19) 0.0679(15) Uani 1 1 d . . .
H14A H 0.1413 0.2913 0.0045 0.081 Uiso 1 1 calc R . .
C15A C 0.1625(2) 0.3290(6) 0.08041(17) 0.0529(12) Uani 1 1 d . . .
C16A C 0.2900(2) 0.0263(6) 0.17247(19) 0.0572(13) Uani 1 1 d . . .
H16A H 0.2928 0.1169 0.1993 0.069 Uiso 1 1 calc R . .
C17A C 0.2444(3) -0.1262(8) 0.1887(2) 0.0828(18) Uani 1 1 d . . .
H17A H 0.1921 -0.0886 0.1913 0.124 Uiso 1 1 calc R . .
H17B H 0.2692 -0.1687 0.2216 0.124 Uiso 1 1 calc R . .
H17C H 0.2427 -0.2192 0.1638 0.124 Uiso 1 1 calc R . .
C18A C 0.3724(2) -0.0285(7) 0.1680(2) 0.0745(16) Uani 1 1 d . . .
H18A H 0.4014 0.0725 0.1595 0.112 Uiso 1 1 calc R . .
H18B H 0.3713 -0.1159 0.1414 0.112 Uiso 1 1 calc R . .
H18C H 0.3969 -0.0771 0.2001 0.112 Uiso 1 1 calc R . .
C19A C 0.1158(2) 0.4966(7) 0.08076(19) 0.0606(14) Uani 1 1 d . . .
H19A H 0.1288 0.5500 0.1149 0.073 Uiso 1 1 calc R . .
C20A C 0.1368(3) 0.6271(7) 0.0422(2) 0.0775(16) Uani 1 1 d . . .
H20A H 0.1919 0.6511 0.0490 0.116 Uiso 1 1 calc R . .
H20B H 0.1083 0.7347 0.0446 0.116 Uiso 1 1 calc R . .
H20C H 0.1237 0.5789 0.0082 0.116 Uiso 1 1 calc R . .
C21A C 0.0297(2) 0.4596(8) 0.0719(2) 0.0763(16) Uani 1 1 d . . .
H21A H 0.0172 0.3797 0.0978 0.114 Uiso 1 1 calc R . .
H21B H 0.0153 0.4074 0.0386 0.114 Uiso 1 1 calc R . .
H21C H 0.0015 0.5681 0.0737 0.114 Uiso 1 1 calc R . .
N1B N 0.30011(18) 0.5935(5) 0.32659(14) 0.0495(10) Uani 1 1 d . . .
C1B C 0.3614(2) 0.6024(6) 0.30669(17) 0.0489(12) Uani 1 1 d . . .
H1BB H 0.4054 0.6551 0.3253 0.059 Uiso 1 1 calc R . .
C2B C 0.3667(2) 0.5351(5) 0.25651(17) 0.0474(11) Uani 1 1 d . . .
H2BA H 0.3243 0.4748 0.2384 0.057 Uiso 1 1 calc R . .
C3B C 0.4301(2) 0.5567(6) 0.23555(17) 0.0521(12) Uani 1 1 d . . .
H3BA H 0.4725 0.6074 0.2564 0.063 Uiso 1 1 calc R . .
C4B C 0.4422(2) 0.5120(6) 0.18443(17) 0.0461(11) Uani 1 1 d . . .
C5B C 0.5162(2) 0.5213(6) 0.17137(18) 0.0584(13) Uani 1 1 d . . .
H5BA H 0.5577 0.5576 0.1958 0.070 Uiso 1 1 calc R . .
C6B C 0.5293(3) 0.4784(7) 0.1235(2) 0.0663(15) Uani 1 1 d . . .
H6BA H 0.5797 0.4844 0.1154 0.080 Uiso 1 1 calc R . .
C7B C 0.4697(3) 0.4272(6) 0.0878(2) 0.0649(14) Uani 1 1 d . . .
H7BA H 0.4789 0.3998 0.0548 0.078 Uiso 1 1 calc R . .
C8B C 0.3962(3) 0.4152(6) 0.09938(19) 0.0628(14) Uani 1 1 d . . .
H8BA H 0.3553 0.3775 0.0747 0.075 Uiso 1 1 calc R . .
C9B C 0.3825(3) 0.4589(6) 0.14757(18) 0.0576(13) Uani 1 1 d . . .
H9BA H 0.3319 0.4524 0.1554 0.069 Uiso 1 1 calc R . .
C10B C 0.3022(2) 0.6686(6) 0.37497(16) 0.0443(11) Uani 1 1 d . . .
C11B C 0.2568(2) 0.8170(6) 0.37924(17) 0.0501(12) Uani 1 1 d . . .
C12B C 0.2589(2) 0.8925(6) 0.4266(2) 0.0574(13) Uani 1 1 d . . .
H12B H 0.2285 0.9920 0.4300 0.069 Uiso 1 1 calc R . .
C13B C 0.3041(3) 0.8260(7) 0.4686(2) 0.0647(14) Uani 1 1 d . . .
H13B H 0.3068 0.8829 0.5002 0.078 Uiso 1 1 calc R . .
C14B C 0.3456(2) 0.6758(6) 0.46458(18) 0.0551(12) Uani 1 1 d . . .
H14B H 0.3749 0.6275 0.4939 0.066 Uiso 1 1 calc R . .
C15B C 0.3451(2) 0.5934(6) 0.41764(16) 0.0467(11) Uani 1 1 d . . .
C16B C 0.2113(2) 0.9000(7) 0.33291(19) 0.0603(14) Uani 1 1 d . . .
H16B H 0.2046 0.8106 0.3057 0.072 Uiso 1 1 calc R . .
C17B C 0.2555(3) 1.0493(8) 0.3144(2) 0.0783(17) Uani 1 1 d . . .
H17D H 0.3057 1.0082 0.3081 0.117 Uiso 1 1 calc R . .
H17E H 0.2625 1.1405 0.3401 0.117 Uiso 1 1 calc R . .
H17F H 0.2268 1.0956 0.2832 0.117 Uiso 1 1 calc R . .
C18B C 0.1306(2) 0.9589(7) 0.3408(2) 0.0825(18) Uani 1 1 d . . .
H18D H 0.1025 0.8603 0.3518 0.124 Uiso 1 1 calc R . .
H18E H 0.1031 1.0042 0.3090 0.124 Uiso 1 1 calc R . .
H18F H 0.1350 1.0497 0.3665 0.124 Uiso 1 1 calc R . .
C19B C 0.3888(2) 0.4234(6) 0.41599(17) 0.0502(12) Uani 1 1 d . . .
H19B H 0.3718 0.3697 0.3823 0.060 Uiso 1 1 calc R . .
C20B C 0.4752(2) 0.4516(7) 0.4211(2) 0.0700(15) Uani 1 1 d . . .
H20D H 0.5009 0.3401 0.4189 0.105 Uiso 1 1 calc R . .
H20E H 0.4937 0.5054 0.4537 0.105 Uiso 1 1 calc R . .
H20F H 0.4866 0.5275 0.3940 0.105 Uiso 1 1 calc R . .
C21B C 0.3702(3) 0.2947(6) 0.4560(2) 0.0714(15) Uani 1 1 d . . .
H21D H 0.3970 0.1854 0.4526 0.107 Uiso 1 1 calc R . .
H21E H 0.3148 0.2738 0.4514 0.107 Uiso 1 1 calc R . .
H21F H 0.3869 0.3429 0.4896 0.107 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
N1A C1A 1.278(5) . ?
N1A C10A 1.432(6) . ?
C1A C2A 1.438(6) . ?
C2A C3A 1.351(5) . ?
C3A C4A 1.454(6) . ?
C4A C5A 1.391(6) . ?
C4A C9A 1.408(6) . ?
C5A C6A 1.377(7) . ?
C6A C7A 1.382(8) . ?
C7A C8A 1.376(7) . ?
C8A C9A 1.379(7) . ?
C10A C15A 1.412(6) . ?
C10A C11A 1.426(6) . ?
C11A C12A 1.386(7) . ?
C11A C16A 1.533(6) . ?
C12A C13A 1.378(7) . ?
C13A C14A 1.392(7) . ?
C14A C15A 1.401(7) . ?
C15A C19A 1.537(7) . ?
C16A C17A 1.529(7) . ?
C16A C18A 1.538(6) . ?
C19A C21A 1.529(6) . ?
C19A C20A 1.532(7) . ?
N1B C1B 1.279(5) . ?
N1B C10B 1.420(5) . ?
C1B C2B 1.462(6) . ?
C2B C3B 1.338(6) . ?
C3B C4B 1.464(6) . ?
C4B C9B 1.394(6) . ?
C4B C5B 1.405(6) . ?
C5B C6B 1.381(7) . ?
C6B C7B 1.372(7) . ?
C7B C8B 1.383(6) . ?
C8B C9B 1.395(7) . ?
C10B C15B 1.401(6) . ?
C10B C11B 1.414(6) . ?
C11B C12B 1.396(7) . ?
C11B C16B 1.518(6) . ?
C12B C13B 1.380(7) . ?
C13B C14B 1.386(6) . ?
C14B C15B 1.412(6) . ?
C15B C19B 1.529(6) . ?
C16B C17B 1.518(7) . ?
C16B C18B 1.539(6) . ?
C19B C20B 1.526(6) . ?
C19B C21B 1.537(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659619
2 PubChem 139096781
