#------------------------------------------------------------------------------
#$Date: 2018-07-10 17:15:39 +0300 (Tue, 10 Jul 2018) $
#$Revision: 208949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/25/4062581.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_4062581
loop_
_publ_author_name
'Lorber, Cristian'
'Choukroun, Robert'
'Vendier, Laure'
_publ_section_title
;
 Hydroamination of Alkynes Catalyzed by Imido Complexes of Titanium and
 Vanadium
;
_journal_coden_ASTM              ORGND7
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1845
_journal_page_last               1850
_journal_paper_doi               10.1021/om0342762
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C10 H17 N3 V'
_chemical_formula_weight         230.21
_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                90.0
_cell_angle_beta                 106.93(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.4907(18)
_cell_length_b                   10.816(3)
_cell_length_c                   13.500(3)
_cell_measurement_temperature    180(2)
_cell_volume                     1186.1(5)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.289
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062581
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
V1 V 0.42508(11) 0.07674(9) 0.03842(8) 0.0222(3) Uani 1 1 d . . .
N1 N 0.6260(5) -0.0044(3) 0.0924(3) 0.0182(12) Uani 1 1 d . . .
N2 N 0.4484(6) 0.2447(4) 0.0278(4) 0.0316(13) Uani 1 1 d . . .
N3 N 0.2824(7) 0.0270(5) 0.1072(5) 0.0445(16) Uani 1 1 d . . .
C1 C 0.7542(6) -0.0101(5) 0.1856(4) 0.0145(14) Uani 1 1 d . . .
C2 C 0.7833(6) 0.0861(6) 0.2563(4) 0.0289(14) Uani 1 1 d . . .
H2 H 0.7145 0.157 0.242 0.035 Uiso 1 1 calc R . .
C3 C 0.9095(7) 0.0807(6) 0.3464(5) 0.0376(15) Uani 1 1 d . . .
H3 H 0.929 0.1485 0.3932 0.045 Uiso 1 1 calc R . .
C4 C 1.0089(7) -0.0228(7) 0.3698(5) 0.0366(18) Uani 1 1 d . . .
H4 H 1.0955 -0.0269 0.4329 0.044 Uiso 1 1 calc R . .
C5 C 0.9815(7) -0.1196(5) 0.3013(5) 0.0341(17) Uani 1 1 d . . .
H5 H 1.0489 -0.1912 0.3171 0.041 Uiso 1 1 calc R . .
C6 C 0.8560(7) -0.1134(5) 0.2091(5) 0.0263(15) Uani 1 1 d . . .
H6 H 0.8392 -0.1803 0.1614 0.032 Uiso 1 1 calc R . .
C21A C 0.592(2) 0.2984(12) 0.0102(16) 0.031(5) Uani 0.48(2) 1 d P A 1
H21A H 0.5651 0.3292 -0.0611 0.047 Uiso 0.48(2) 1 calc PR A 1
H21B H 0.6788 0.2357 0.0209 0.047 Uiso 0.48(2) 1 calc PR A 1
H21C H 0.6309 0.3671 0.0585 0.047 Uiso 0.48(2) 1 calc PR A 1
C22A C 0.330(3) 0.3295(16) 0.0428(17) 0.044(6) Uani 0.48(2) 1 d P A 1
H22A H 0.3828 0.3847 0.1006 0.066 Uiso 0.48(2) 1 calc PR A 1
H22B H 0.2408 0.2842 0.0585 0.066 Uiso 0.48(2) 1 calc PR A 1
H22C H 0.2863 0.3784 -0.0203 0.066 Uiso 0.48(2) 1 calc PR A 1
C21B C 0.481(3) 0.3133(14) -0.0640(16) 0.060(6) Uani 0.52(2) 1 d P A 2
H21D H 0.3965 0.3772 -0.0887 0.09 Uiso 0.52(2) 1 calc PR A 2
H21E H 0.4762 0.2545 -0.12 0.09 Uiso 0.52(2) 1 calc PR A 2
H21F H 0.5897 0.3519 -0.0417 0.09 Uiso 0.52(2) 1 calc PR A 2
C22B C 0.433(3) 0.3368(16) 0.1004(18) 0.071(6) Uani 0.52(2) 1 d P A 2
H22D H 0.3567 0.4014 0.0641 0.107 Uiso 0.52(2) 1 calc PR A 2
H22E H 0.5407 0.3733 0.1337 0.107 Uiso 0.52(2) 1 calc PR A 2
H22F H 0.3897 0.2987 0.1531 0.107 Uiso 0.52(2) 1 calc PR A 2
C31A C 0.1707(14) -0.0987(11) 0.0741(12) 0.050(6) Uani 0.489(11) 1 d P A 1
H31A H 0.2071 -0.1609 0.1287 0.074 Uiso 0.489(11) 1 calc PR A 1
H31B H 0.1838 -0.1313 0.0092 0.074 Uiso 0.489(11) 1 calc PR A 1
H31C H 0.0546 -0.0788 0.0646 0.074 Uiso 0.489(11) 1 calc PR A 1
C32A C 0.257(2) 0.0752(17) 0.1910(13) 0.050(5) Uani 0.489(11) 1 d P A 1
H32A H 0.3301 0.1463 0.2139 0.075 Uiso 0.489(11) 1 calc PR A 1
H32B H 0.2799 0.0129 0.246 0.075 Uiso 0.489(11) 1 calc PR A 1
H32C H 0.1422 0.1022 0.1754 0.075 Uiso 0.489(11) 1 calc PR A 1
C31B C 0.3122(15) -0.0748(13) 0.1832(10) 0.053(5) Uani 0.511(11) 1 d P A 2
H31D H 0.298 -0.0443 0.2484 0.079 Uiso 0.511(11) 1 calc PR A 2
H31E H 0.4246 -0.1058 0.1953 0.079 Uiso 0.511(11) 1 calc PR A 2
H31F H 0.2336 -0.1417 0.1562 0.079 Uiso 0.511(11) 1 calc PR A 2
C32B C 0.1493(18) 0.1034(15) 0.1176(17) 0.064(6) Uani 0.511(11) 1 d P A 2
H32D H 0.1377 0.0938 0.1874 0.095 Uiso 0.511(11) 1 calc PR A 2
H32E H 0.0467 0.0784 0.0663 0.095 Uiso 0.511(11) 1 calc PR A 2
H32F H 0.1727 0.1901 0.1063 0.095 Uiso 0.511(11) 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
V1 N3 1.810(5) . ?
V1 N2 1.838(5) . ?
V1 N1 1.863(4) 3_655 ?
V1 N1 1.867(4) . ?
V1 V1 2.4928(19) 3_655 ?
N1 C1 1.405(6) . ?
N1 V1 1.863(4) 3_655 ?
N2 C22A 1.415(17) . ?
N2 C22B 1.430(18) . ?
N2 C21A 1.433(13) . ?
N2 C21B 1.536(15) . ?
N3 C32A 1.319(16) . ?
N3 C32B 1.440(14) . ?
N3 C31B 1.476(13) . ?
N3 C31A 1.643(12) . ?
C1 C2 1.383(7) . ?
C1 C6 1.392(6) . ?
C2 C3 1.369(7) . ?
C3 C4 1.382(7) . ?
C4 C5 1.370(7) . ?
C5 C6 1.385(7) . ?
