#------------------------------------------------------------------------------
#$Date: 2018-07-10 17:15:39 +0300 (Tue, 10 Jul 2018) $
#$Revision: 208949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/25/4062580.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_4062580
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            'C24.5 H24.5 N3.5 V'
_chemical_formula_weight         418.92
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.183(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8271(12)
_cell_length_b                   13.3200(13)
_cell_length_c                   18.497(3)
_cell_measurement_temperature    160(2)
_cell_volume                     2383.0(5)
_diffrn_ambient_temperature      160(2)
_exptl_crystal_density_diffrn    1.168
_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'
_cod_original_formula_sum        'C24.50 H24.50 N3.50 V'
_cod_database_code               4062580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
V1 V 0.61753(15) 0.12590(19) 0.53112(11) 0.0478(7) Uani 1 1 d U . .
N1 N 0.7233(7) 0.0042(8) 0.5289(5) 0.050(2) Uani 1 1 d U . .
N2 N 0.4288(7) 0.0889(7) 0.5306(5) 0.048(2) Uani 1 1 d U . .
N3 N 0.6335(9) 0.2064(9) 0.4541(6) 0.062(3) Uani 1 1 d U . .
N4 N 0.6866(8) 0.1992(9) 0.6121(6) 0.057(3) Uani 1 1 d U . .
C1 C 0.7367(10) -0.0555(9) 0.4672(6) 0.059(3) Uani 1 1 d DU . .
C2 C 0.6954(12) -0.0319(10) 0.3939(6) 0.075(3) Uani 1 1 d DU . .
H2 H 0.6475 0.0290 0.3799 0.090 Uiso 1 1 calc R . .
C3 C 0.7252(15) -0.0985(12) 0.3410(7) 0.102(4) Uani 1 1 d DU . .
H3 H 0.7051 -0.0802 0.2905 0.122 Uiso 1 1 calc R . .
C4 C 0.7839(16) -0.1914(12) 0.3611(8) 0.107(5) Uani 1 1 d DU . .
H4 H 0.7964 -0.2390 0.3246 0.128 Uiso 1 1 calc R . .
C5 C 0.8239(14) -0.2139(11) 0.4346(8) 0.096(4) Uani 1 1 d DU . .
H5 H 0.8685 -0.2759 0.4487 0.115 Uiso 1 1 calc R . .
C6 C 0.7994(11) -0.1463(8) 0.4880(7) 0.070(3) Uani 1 1 d DU . .
C7 C 0.8297(12) -0.1471(11) 0.5666(9) 0.071(3) Uani 1 1 d U . .
C8 C 0.8960(13) -0.2157(13) 0.6202(11) 0.087(4) Uani 1 1 d U . .
H8 H 0.9276 -0.2784 0.6051 0.105 Uiso 1 1 calc R . .
C9 C 0.9144(14) -0.1931(15) 0.6919(11) 0.100(5) Uani 1 1 d U . .
H9 H 0.9672 -0.2364 0.7270 0.120 Uiso 1 1 calc R . .
C10 C 0.8548(13) -0.1044(14) 0.7151(9) 0.091(4) Uani 1 1 d U . .
H10 H 0.8577 -0.0916 0.7659 0.109 Uiso 1 1 calc R . .
C11 C 0.7920(13) -0.0364(11) 0.6625(8) 0.071(3) Uani 1 1 d U . .
H11 H 0.7590 0.0257 0.6779 0.085 Uiso 1 1 calc R . .
C12 C 0.7768(9) -0.0573(9) 0.5889(7) 0.054(2) Uani 1 1 d U . .
C13 C 0.3653(10) 0.0645(9) 0.5927(7) 0.050(2) Uani 1 1 d U . .
C14 C 0.4218(12) 0.0709(10) 0.6653(7) 0.062(3) Uani 1 1 d U . .
H14 H 0.5126 0.0969 0.6800 0.074 Uiso 1 1 calc R . .
C15 C 0.3436(13) 0.0385(12) 0.7191(8) 0.075(4) Uani 1 1 d U . .
H15 H 0.3821 0.0403 0.7700 0.090 Uiso 1 1 calc R . .
C16 C 0.2044(15) 0.0027(14) 0.6943(10) 0.089(4) Uani 1 1 d U . .
H16 H 0.1478 -0.0146 0.7290 0.107 Uiso 1 1 calc R . .
C17 C 0.1549(13) -0.0061(12) 0.6220(9) 0.079(4) Uani 1 1 d U . .
H17 H 0.0654 -0.0337 0.6067 0.094 Uiso 1 1 calc R . .
C18 C 0.2329(10) 0.0249(11) 0.5671(8) 0.057(3) Uani 1 1 d U . .
C19 C 0.2074(10) 0.0219(10) 0.4910(8) 0.059(3) Uani 1 1 d U . .
C20 C 0.0986(12) -0.0090(12) 0.4357(9) 0.077(4) Uani 1 1 d U . .
H20 H 0.0150 -0.0330 0.4484 0.092 Uiso 1 1 calc R . .
C21 C 0.1124(14) -0.0047(13) 0.3656(10) 0.081(4) Uani 1 1 d U . .
H21 H 0.0416 -0.0317 0.3291 0.097 Uiso 1 1 calc R . .
C22 C 0.2289(13) 0.0386(12) 0.3443(8) 0.076(4) Uani 1 1 d U . .
H22 H 0.2320 0.0448 0.2934 0.092 Uiso 1 1 calc R . .
C23 C 0.3374(13) 0.0721(10) 0.3941(7) 0.063(3) Uani 1 1 d U . .
H23 H 0.4176 0.0989 0.3791 0.075 Uiso 1 1 calc R . .
C24 C 0.3267(11) 0.0658(10) 0.4699(7) 0.056(3) Uani 1 1 d U . .
C25 C 0.7736(13) 0.2271(12) 0.4300(9) 0.074(4) Uani 1 1 d U . .
H25A H 0.8288 0.1654 0.4346 0.111 Uiso 1 1 calc R . .
H25B H 0.8234 0.2794 0.4614 0.111 Uiso 1 1 calc R . .
H25C H 0.7574 0.2497 0.3788 0.111 Uiso 1 1 calc R . .
C26 C 0.5391(13) 0.2961(13) 0.4310(10) 0.083(4) Uani 1 1 d U . .
H26A H 0.4455 0.2807 0.4391 0.125 Uiso 1 1 calc R . .
H26B H 0.5368 0.3102 0.3788 0.125 Uiso 1 1 calc R . .
H26C H 0.5744 0.3549 0.4602 0.125 Uiso 1 1 calc R . .
C27 C 0.8413(11) 0.2169(14) 0.6373(9) 0.087(5) Uani 1 1 d U . .
H27A H 0.8932 0.1601 0.6222 0.131 Uiso 1 1 calc R . .
H27B H 0.8613 0.2232 0.6909 0.131 Uiso 1 1 calc R . .
H27C H 0.8687 0.2788 0.6150 0.131 Uiso 1 1 calc R . .
C28 C 0.6091(12) 0.2847(12) 0.6350(8) 0.065(3) Uani 1 1 d U . .
H28A H 0.5128 0.2817 0.6095 0.097 Uiso 1 1 calc R . .
H28B H 0.6511 0.3477 0.6225 0.097 Uiso 1 1 calc R . .
H28C H 0.6118 0.2818 0.6882 0.097 Uiso 1 1 calc R . .
V1B V 0.1158(8) 0.0188(4) 0.0316(3) 0.166(3) Uani 0.742(11) 1 d PU . .
N1B N 0.218(3) 0.1417(18) 0.0294(11) 0.165(5) Uani 0.742(11) 1 d PU . .
N2B N -0.078(3) 0.0581(16) 0.0315(11) 0.156(4) Uani 0.742(11) 1 d PU . .
N4B N 0.193(3) -0.0551(16) 0.1152(10) 0.111(5) Uani 0.742(11) 1 d PU . .
C1B C 0.228(4) 0.1994(17) -0.0355(11) 0.179(5) Uani 0.742(11) 1 d PDU . .
C2B C 0.190(4) 0.1721(16) -0.1088(11) 0.193(6) Uani 0.742(11) 1 d PDU . .
H2B H 0.1564 0.1067 -0.1227 0.232 Uiso 0.742(11) 1 calc PR . .
C3B C 0.202(4) 0.246(2) -0.1608(11) 0.203(6) Uani 0.742(11) 1 d PDU . .
H3B H 0.1568 0.2384 -0.2103 0.243 Uiso 0.742(11) 1 calc PR . .
C4B C 0.282(4) 0.332(2) -0.1397(11) 0.202(6) Uani 0.742(11) 1 d PDU . .
H4B H 0.3108 0.3725 -0.1762 0.242 Uiso 0.742(11) 1 calc PR . .
C5B C 0.319(4) 0.3577(16) -0.0663(11) 0.190(6) Uani 0.742(11) 1 d PDU . .
H5B H 0.3589 0.4212 -0.0523 0.228 Uiso 0.742(11) 1 calc PR . .
C6B C 0.295(4) 0.2884(17) -0.0140(10) 0.177(5) Uani 0.742(11) 1 d PDU . .
C7B C 0.327(3) 0.2884(15) 0.0671(10) 0.162(5) Uani 0.742(11) 1 d PDU . .
C8B C 0.381(3) 0.3618(15) 0.1165(10) 0.156(5) Uani 0.742(11) 1 d PDU . .
H8B H 0.4080 0.4253 0.1002 0.188 Uiso 0.742(11) 1 calc PR . .
C9B C 0.397(3) 0.3396(13) 0.1911(10) 0.145(5) Uani 0.742(11) 1 d PDU . .
H9B H 0.4363 0.3881 0.2263 0.174 Uiso 0.742(11) 1 calc PR . .
C10B C 0.355(3) 0.2478(13) 0.2145(10) 0.141(5) Uani 0.742(11) 1 d PDU . .
H10B H 0.3687 0.2332 0.2656 0.169 Uiso 0.742(11) 1 calc PR . .
C11B C 0.293(3) 0.1770(13) 0.1645(9) 0.143(5) Uani 0.742(11) 1 d PDU . .
H11B H 0.2632 0.1144 0.1805 0.172 Uiso 0.742(11) 1 calc PR . .
C12B C 0.277(3) 0.1999(15) 0.0902(9) 0.155(5) Uani 0.742(11) 1 d PDU . .
C13B C -0.133(2) 0.0823(18) 0.0929(9) 0.142(4) Uani 0.742(11) 1 d PDU . .
C14B C -0.078(2) 0.0758(17) 0.1672(9) 0.132(5) Uani 0.742(11) 1 d PDU . .
H14B H 0.0147 0.0535 0.1832 0.158 Uiso 0.742(11) 1 calc PR . .
C15B C -0.1593(19) 0.1022(18) 0.2174(10) 0.130(5) Uani 0.742(11) 1 d PDU . .
H15B H -0.1234 0.0954 0.2683 0.156 Uiso 0.742(11) 1 calc PR . .
C16B C -0.2922(19) 0.1384(19) 0.1956(8) 0.133(5) Uani 0.742(11) 1 d PDU . .
H16B H -0.3473 0.1552 0.2313 0.159 Uiso 0.742(11) 1 calc PR . .
C17B C -0.345(2) 0.1500(17) 0.1211(9) 0.138(5) Uani 0.742(11) 1 d PDU . .
H17B H -0.4339 0.1779 0.1053 0.165 Uiso 0.742(11) 1 calc PR . .
C18B C -0.265(2) 0.120(2) 0.0709(10) 0.148(4) Uani 0.742(11) 1 d PDU . .
C19B C -0.294(3) 0.121(3) -0.0092(9) 0.164(5) Uani 0.742(11) 1 d PDU . .
C20B C -0.404(3) 0.1540(19) -0.0622(10) 0.175(6) Uani 0.742(11) 1 d PDU . .
H20B H -0.4819 0.1857 -0.0476 0.210 Uiso 0.742(11) 1 calc PR . .
C21B C -0.400(3) 0.141(3) -0.1360(10) 0.183(6) Uani 0.742(11) 1 d PDU . .
H21B H -0.4802 0.1530 -0.1719 0.220 Uiso 0.742(11) 1 calc PR . .
C22B C -0.280(3) 0.109(2) -0.1574(10) 0.185(6) Uani 0.742(11) 1 d PDU . .
H22B H -0.2703 0.1127 -0.2076 0.222 Uiso 0.742(11) 1 calc PR . .
C23B C -0.172(3) 0.072(2) -0.1053(11) 0.180(5) Uani 0.742(11) 1 d PDU . .
H23B H -0.0975 0.0363 -0.1199 0.216 Uiso 0.742(11) 1 calc PR . .
C24B C -0.174(3) 0.088(2) -0.0319(10) 0.169(5) Uani 0.742(11) 1 d PDU . .
N3B N 0.127(5) -0.057(2) -0.0454(13) 0.223(10) Uani 0.742(11) 1 d PU . .
C25B C 0.223(6) -0.082(2) -0.0709(18) 0.227(11) Uani 0.742(11) 1 d PU . .
H25D H 0.2868 -0.0247 -0.0701 0.341 Uiso 0.742(11) 1 calc PR . .
H25E H 0.1926 -0.1036 -0.1217 0.341 Uiso 0.742(11) 1 calc PR . .
H25F H 0.2712 -0.1372 -0.0421 0.341 Uiso 0.742(11) 1 calc PR . .
C26B C 0.027(6) -0.140(2) -0.0625(15) 0.225(12) Uani 0.742(11) 1 d PU . .
H26D H -0.0564 -0.1249 -0.0427 0.337 Uiso 0.742(11) 1 calc PR . .
H26E H 0.0686 -0.2025 -0.0403 0.337 Uiso 0.742(11) 1 calc PR . .
H26F H 0.0035 -0.1487 -0.1159 0.337 Uiso 0.742(11) 1 calc PR . .
C27B C 0.336(3) -0.068(2) 0.1370(14) 0.116(6) Uani 0.742(11) 1 d PU . .
H27D H 0.3856 -0.0157 0.1151 0.174 Uiso 0.742(11) 1 calc PR . .
H27E H 0.3631 -0.1343 0.1206 0.174 Uiso 0.742(11) 1 calc PR . .
H27F H 0.3602 -0.0644 0.1907 0.174 Uiso 0.742(11) 1 calc PR . .
C28B C 0.108(3) -0.134(2) 0.1361(16) 0.135(8) Uani 0.742(11) 1 d PU . .
H28D H 0.0118 -0.1112 0.1286 0.202 Uiso 0.742(11) 1 calc PR . .
H28E H 0.1393 -0.1501 0.1881 0.202 Uiso 0.742(11) 1 calc PR . .
H28F H 0.1156 -0.1933 0.1061 0.202 Uiso 0.742(11) 1 calc PR . .
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 1.811(10) . ?
V1 N4 1.816(10) . ?
V1 N2 1.917(7) . ?
V1 N1 1.930(10) . ?
N1 C12 1.405(16) . ?
N1 C1 1.415(14) . ?
N2 C24 1.402(15) . ?
N2 C13 1.437(15) . ?
N3 C26 1.527(18) . ?
N3 C25 1.545(14) . ?
N4 C28 1.474(17) . ?
N4 C27 1.528(14) . ?
C1 C6 1.381(11) . ?
C1 C2 1.382(11) . ?
C2 C3 1.390(11) . ?
C3 C4 1.389(12) . ?
C4 C5 1.379(12) . ?
C5 C6 1.389(11) . ?
C6 C7 1.432(19) . ?
C7 C12 1.395(17) . ?
C7 C8 1.42(2) . ?
C8 C9 1.34(2) . ?
C9 C10 1.42(2) . ?
C10 C11 1.391(19) . ?
C11 C12 1.372(17) . ?
C13 C14 1.363(16) . ?
C13 C18 1.406(16) . ?
C14 C15 1.428(17) . ?
C15 C16 1.44(2) . ?
C16 C17 1.34(2) . ?
C17 C18 1.436(18) . ?
C18 C19 1.387(17) . ?
C19 C20 1.404(18) . ?
C19 C24 1.426(16) . ?
C20 C21 1.328(19) . ?
C21 C22 1.40(2) . ?
C22 C23 1.356(17) . ?
C23 C24 1.427(17) . ?
V1B N3B 1.77(3) . ?
V1B N4B 1.88(2) . ?
V1B N1B 1.93(3) . ?
V1B N2B 1.98(3) . ?
N1B C12B 1.40(3) . ?
N1B C1B 1.44(3) . ?
N2B C13B 1.38(3) . ?
N2B C24B 1.43(3) . ?
N4B C27B 1.40(3) . ?
N4B C28B 1.43(3) . ?
C1B C6B 1.380(13) . ?
C1B C2B 1.390(13) . ?
C2B C3B 1.399(13) . ?
C3B C4B 1.397(13) . ?
C4B C5B 1.387(13) . ?
C5B C6B 1.385(13) . ?
C6B C7B 1.48(3) . ?
C7B C12B 1.373(13) . ?
C7B C8B 1.381(13) . ?
C8B C9B 1.393(13) . ?
C9B C10B 1.383(13) . ?
C10B C11B 1.384(13) . ?
C11B C12B 1.388(13) . ?
C13B C14B 1.388(12) . ?
C13B C18B 1.392(13) . ?
C14B C15B 1.375(13) . ?
C15B C16B 1.384(12) . ?
C16B C17B 1.392(12) . ?
C17B C18B 1.372(13) . ?
C18B C19B 1.46(2) . ?
C19B C24B 1.381(13) . ?
C19B C20B 1.403(13) . ?
C20B C21B 1.385(13) . ?
C21B C22B 1.378(13) . ?
C22B C23B 1.392(13) . ?
C23B C24B 1.379(13) . ?
N3B C25B 1.17(6) . ?
N3B C26B 1.48(6) . ?
