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#$Date: 2018-08-17 02:35:39 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060940.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_4060940
loop_
_publ_author_name
'Downing, Stephen P.'
'Danopoulos, Andreas A.'
_publ_section_title
;
 Indenyl- and Fluorenyl-Functionalized N-Heterocyclic Carbene Complexes of
 Titanium and Vanadium
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1337
_journal_page_last               1340
_journal_paper_doi               10.1021/om051017z
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C28 H35 Br N3 V'
_chemical_formula_sum            'C28 H35 Br N3 V'
_chemical_formula_weight         544.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                100.63(8)
_cell_angle_beta                 97.83(4)
_cell_angle_gamma                105.38(5)
_cell_formula_units_Z            2
_cell_length_a                   8.208(4)
_cell_length_b                   9.877(6)
_cell_length_c                   17.305(10)
_cell_measurement_temperature    120(2)
_cell_volume                     1303.8(13)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.387
_cod_duplicate_entry             4074938
_cod_database_code               4060940
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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
Br1 Br -0.30785(5) 0.63211(4) 0.09501(2) 0.03237(12) Uani 1 1 d . . .
V1 V -0.06779(7) 0.71229(6) 0.21910(3) 0.02145(15) Uani 1 1 d . . .
N3 N 0.1421(3) 0.5424(3) 0.11996(16) 0.0216(6) Uani 1 1 d . . .
N2 N 0.0379(3) 0.4117(3) 0.19923(15) 0.0193(6) Uani 1 1 d . . .
N1 N -0.2074(3) 0.6427(3) 0.28970(16) 0.0248(7) Uani 1 1 d . . .
C12 C 0.2187(4) 0.8829(4) 0.2784(2) 0.0262(8) Uani 1 1 d . . .
C8 C 0.1896(4) 0.8637(4) 0.1920(2) 0.0274(8) Uani 1 1 d . . .
C9 C 0.0520(4) 0.9165(4) 0.1706(2) 0.0305(9) Uani 1 1 d . . .
H9 H 0.0098 0.9224 0.1178 0.037 Uiso 1 1 calc R . .
C11 C 0.0927(4) 0.9451(4) 0.3077(2) 0.0273(8) Uani 1 1 d . . .
C10 C -0.0160(4) 0.9603(4) 0.2394(2) 0.0276(8) Uani 1 1 d . . .
H10 H -0.1146 0.9933 0.2399 0.033 Uiso 1 1 calc R . .
C13 C 0.3433(4) 0.8565(4) 0.3343(2) 0.0317(9) Uani 1 1 d . . .
H13 H 0.4255 0.8129 0.3159 0.038 Uiso 1 1 calc R . .
C14 C 0.3451(5) 0.8936(4) 0.4145(2) 0.0402(10) Uani 1 1 d . . .
H14 H 0.4294 0.8758 0.4513 0.048 Uiso 1 1 calc R . .
C15 C 0.2230(5) 0.9585(4) 0.4443(2) 0.0396(10) Uani 1 1 d . . .
H15 H 0.2290 0.9858 0.5005 0.048 Uiso 1 1 calc R . .
C16 C 0.0980(5) 0.9814(4) 0.3923(2) 0.0360(9) Uani 1 1 d . . .
H16 H 0.0144 1.0213 0.4122 0.043 Uiso 1 1 calc R . .
C7 C 0.2926(5) 0.8032(4) 0.1355(2) 0.0335(9) Uani 1 1 d . . .
H7A H 0.3936 0.7890 0.1676 0.040 Uiso 1 1 calc R . .
H7B H 0.3361 0.8746 0.1042 0.040 Uiso 1 1 calc R . .
C6 C 0.1887(4) 0.6595(4) 0.0773(2) 0.0283(8) Uani 1 1 d . . .
H6A H 0.0824 0.6707 0.0481 0.034 Uiso 1 1 calc R . .
H6B H 0.2575 0.6333 0.0374 0.034 Uiso 1 1 calc R . .
C3 C 0.0429(4) 0.5406(4) 0.17706(18) 0.0191(7) Uani 1 1 d . . .
C4 C 0.1342(4) 0.3389(4) 0.15642(19) 0.0222(8) Uani 1 1 d . . .
H4 H 0.1504 0.2488 0.1611 0.027 Uiso 1 1 calc R . .
C5 C 0.1996(4) 0.4209(4) 0.10723(19) 0.0227(8) Uani 1 1 d . . .
H5 H 0.2713 0.4000 0.0708 0.027 Uiso 1 1 calc R . .
C18 C 0.0236(4) 0.3588(4) 0.3331(2) 0.0221(8) Uani 1 1 d . . .
C17 C -0.0602(4) 0.3475(3) 0.25435(19) 0.0196(7) Uani 1 1 d . . .
C25 C -0.2341(4) 0.2635(4) 0.2236(2) 0.0228(8) Uani 1 1 d . . .
C24 C -0.3250(4) 0.1980(4) 0.2770(2) 0.0287(9) Uani 1 1 d . . .
H24 H -0.4427 0.1432 0.2589 0.034 Uiso 1 1 calc R . .
C23 C -0.2463(4) 0.2116(4) 0.3558(2) 0.0289(9) Uani 1 1 d . . .
H23 H -0.3110 0.1673 0.3908 0.035 Uiso 1 1 calc R . .
C22 C -0.0737(4) 0.2896(4) 0.3834(2) 0.0255(8) Uani 1 1 d . . .
H22 H -0.0207 0.2964 0.4368 0.031 Uiso 1 1 calc R . .
C26 C -0.3134(4) 0.2366(4) 0.1348(2) 0.0283(8) Uani 1 1 d . . .
H26 H -0.2518 0.3201 0.1142 0.034 Uiso 1 1 calc R . .
C27 C -0.2860(4) 0.0987(4) 0.0867(2) 0.0356(10) Uani 1 1 d . . .
H27A H -0.1623 0.1112 0.0913 0.053 Uiso 1 1 calc R . .
H27B H -0.3396 0.0815 0.0302 0.053 Uiso 1 1 calc R . .
H27C H -0.3387 0.0161 0.1082 0.053 Uiso 1 1 calc R . .
C28 C -0.5056(4) 0.2244(4) 0.1198(2) 0.0373(10) Uani 1 1 d . . .
H28A H -0.5707 0.1360 0.1330 0.056 Uiso 1 1 calc R . .
H28B H -0.5451 0.2212 0.0632 0.056 Uiso 1 1 calc R . .
H28C H -0.5239 0.3082 0.1535 0.056 Uiso 1 1 calc R . .
C19 C 0.2168(4) 0.4373(4) 0.3626(2) 0.0262(8) Uani 1 1 d . . .
H19 H 0.2560 0.4994 0.3252 0.031 Uiso 1 1 calc R . .
C20 C 0.3168(4) 0.3252(4) 0.3606(2) 0.0346(9) Uani 1 1 d . . .
H20A H 0.2808 0.2638 0.3974 0.052 Uiso 1 1 calc R . .
H20B H 0.4406 0.3751 0.3770 0.052 Uiso 1 1 calc R . .
H20C H 0.2926 0.2653 0.3060 0.052 Uiso 1 1 calc R . .
C1 C -0.3939(4) 0.5814(4) 0.2785(2) 0.0372(10) Uani 1 1 d . . .
H1A H -0.4215 0.4805 0.2826 0.056 Uiso 1 1 calc R . .
H1B H -0.4484 0.5861 0.2255 0.056 Uiso 1 1 calc R . .
H1C H -0.4370 0.6363 0.3199 0.056 Uiso 1 1 calc R . .
C21 C 0.2604(5) 0.5337(4) 0.4481(2) 0.0376(10) Uani 1 1 d . . .
H21A H 0.1907 0.6004 0.4510 0.056 Uiso 1 1 calc R . .
H21B H 0.3829 0.5887 0.4611 0.056 Uiso 1 1 calc R . .
H21C H 0.2354 0.4731 0.4865 0.056 Uiso 1 1 calc R . .
C2 C -0.1307(5) 0.6511(4) 0.3723(2) 0.0359(9) Uani 1 1 d . . .
H2A H -0.1716 0.7170 0.4090 0.054 Uiso 1 1 calc R . .
H2B H -0.0049 0.6869 0.3799 0.054 Uiso 1 1 calc R . .
H2C H -0.1640 0.5549 0.3836 0.054 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
Br1 V1 2.552(2) . ?
V1 N1 1.885(3) . ?
V1 C3 2.185(3) . ?
V1 C10 2.323(4) . ?
V1 C9 2.353(4) . ?
V1 C8 2.403(4) . ?
V1 C11 2.432(4) . ?
V1 C12 2.454(4) . ?
N3 C3 1.363(4) . ?
N3 C5 1.394(4) . ?
N3 C6 1.479(4) . ?
N2 C3 1.388(4) . ?
N2 C4 1.398(4) . ?
N2 C17 1.456(4) . ?
N1 C2 1.460(4) . ?
N1 C1 1.460(4) . ?
C12 C13 1.420(5) . ?
C12 C11 1.439(5) . ?
C12 C8 1.449(5) . ?
C8 C9 1.398(5) . ?
C8 C7 1.518(5) . ?
C9 C10 1.426(5) . ?
C9 H9 0.9500 . ?
C11 C16 1.434(5) . ?
C11 C10 1.436(5) . ?
C10 H10 0.9500 . ?
C13 C14 1.366(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.428(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.364(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C7 C6 1.534(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 C5 1.349(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C18 C22 1.407(5) . ?
C18 C17 1.411(5) . ?
C18 C19 1.535(5) . ?
C17 C25 1.418(5) . ?
C25 C24 1.408(5) . ?
C25 C26 1.531(5) . ?
C24 C23 1.392(5) . ?
C24 H24 0.9500 . ?
C23 C22 1.389(5) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C26 C28 1.532(4) . ?
C26 C27 1.547(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C19 C20 1.542(5) . ?
C19 C21 1.542(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
