#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202277.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_2202277
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m939
_journal_page_last  m941
_publ_section_title
;
Dichlorobis(tetrahydrofuran)N,N'-di-tert-buthylethane-1,2-diaminevanadium(II)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Niedwieski, Antonio Carlos'
  'Leigh, G. Jeffery'
  'Hasegawa, Tai'
  "Nunes, F\'abio Souza"
_chemical_name_common  '[VCl2(thf)2(tBuNCH2CH2NtBu)]'
_chemical_formula_moiety  'C18 H38 Cl2 N2 O2 V'
_chemical_formula_sum  'C18 H38 Cl2 N2 O2 V'
_chemical_formula_iupac  '[V (C4 H8 O)2 (C8 H22 N2) Cl2]'
_chemical_formula_weight  436.34
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  20.915(2)
_cell_length_b  10.3733(9)
_cell_length_c  11.4042(13)
_cell_angle_alpha  90
_cell_angle_beta  113.236(5)
_cell_angle_gamma  90
_cell_volume  2273.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.275
_diffrn_ambient_temperature  173(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  V 0.5 0.72388(6) 0.25 0.02631(19) Uani d S 1 . . V
  Cl 0.51710(4) 0.71992(7) 0.47867(6) 0.0351(2) Uani d . 1 . . Cl
  O 0.57366(10) 0.88754(18) 0.28900(17) 0.0328(4) Uani d . 1 . . O
  N 0.42839(12) 0.5557(2) 0.2406(2) 0.0314(5) Uani d . 1 . . N
  C1 0.46139(16) 0.4410(3) 0.2102(3) 0.0372(7) Uani d . 1 . . C
  H1A 0.4531 0.4418 0.1185 0.045 Uiso calc R 1 . . H
  H1B 0.4403 0.3616 0.2275 0.045 Uiso calc R 1 . . H
  C2 0.34990(15) 0.5559(3) 0.1762(3) 0.0355(6) Uani d . 1 . . C
  C3 0.32379(17) 0.6618(3) 0.2383(3) 0.0445(7) Uani d . 1 . . C
  H3A 0.3388 0.6436 0.3296 0.067 Uiso calc R 1 . . H
  H3B 0.2729 0.6651 0.1984 0.067 Uiso calc R 1 . . H
  H3C 0.3429 0.7449 0.227 0.067 Uiso calc R 1 . . H
  C4 0.32744(17) 0.5829(3) 0.0346(3) 0.0457(8) Uani d . 1 . . C
  H4A 0.3446 0.5142 -0.0044 0.069 Uiso calc R 1 . . H
  H4B 0.3467 0.6658 0.023 0.069 Uiso calc R 1 . . H
  H4C 0.2765 0.586 -0.0062 0.069 Uiso calc R 1 . . H
  C5 0.31879(17) 0.4263(3) 0.1948(3) 0.0441(8) Uani d . 1 . . C
  H5A 0.3346 0.3572 0.1541 0.066 Uiso calc R 1 . . H
  H5B 0.2679 0.4313 0.1559 0.066 Uiso calc R 1 . . H
  H5C 0.3342 0.4083 0.2862 0.066 Uiso calc R 1 . . H
  C6 0.61246(17) 0.9463(3) 0.4123(3) 0.0385(7) Uani d . 1 . . C
  H6A 0.6566 0.8996 0.4578 0.046 Uiso calc R 1 . . H
  H6B 0.5849 0.9451 0.4656 0.046 Uiso calc R 1 . . H
  C7 0.6266(2) 1.0829(3) 0.3844(3) 0.0479(8) Uani d . 1 . . C
  H7A 0.67 1.1164 0.4512 0.057 Uiso calc R 1 . . H
  H7B 0.5875 1.1408 0.3769 0.057 Uiso calc R 1 . . H
  C8 0.63345(19) 1.0683(3) 0.2581(3) 0.0465(8) Uani d . 1 . . C
  H8A 0.6244 1.1509 0.2108 0.056 Uiso calc R 1 . . H
  H8B 0.6803 1.0368 0.2701 0.056 Uiso calc R 1 . . H
  C9 0.57848(18) 0.9702(3) 0.1900(3) 0.0414(7) Uani d . 1 . . C
  H9A 0.5333 1.0129 0.1418 0.05 Uiso calc R 1 . . H
  H9B 0.5918 0.9194 0.1296 0.05 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  V 0.0372(4) 0.0225(3) 0.0222(3) 0 0.0149(3) 0
  Cl 0.0511(5) 0.0332(4) 0.0242(3) -0.0050(3) 0.0183(3) -0.0012(3)
  O 0.0443(12) 0.0289(10) 0.0274(10) -0.0060(8) 0.0166(9) 0.0004(8)
  N 0.0361(13) 0.0264(11) 0.0334(12) -0.0020(9) 0.0157(10) -0.0024(9)
  C1 0.0465(17) 0.0240(13) 0.0445(17) -0.0021(12) 0.0215(14) -0.0052(12)
  C2 0.0404(16) 0.0325(15) 0.0364(15) -0.0041(12) 0.0180(13) -0.0028(12)
  C3 0.0481(19) 0.0374(17) 0.057(2) -0.0007(13) 0.0299(16) -0.0042(15)
  C4 0.0437(18) 0.053(2) 0.0365(17) -0.0067(14) 0.0115(14) -0.0027(14)
  C5 0.0485(19) 0.0357(16) 0.0512(19) -0.0084(13) 0.0230(16) -0.0042(14)
  C6 0.0468(18) 0.0369(16) 0.0283(14) -0.0059(13) 0.0111(13) -0.0025(12)
  C7 0.064(2) 0.0353(16) 0.0398(17) -0.0114(15) 0.0161(16) -0.0028(14)
  C8 0.057(2) 0.0393(17) 0.0434(18) -0.0110(14) 0.0197(16) 0.0076(14)
  C9 0.059(2) 0.0339(15) 0.0341(16) -0.0096(13) 0.0213(14) 0.0058(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  V O . 2.2165(19) yes
  V O 2_655 2.2165(19) ?
  V N . 2.274(2) yes
  V N 2_655 2.274(2) ?
  V Cl 2_655 2.4888(7) ?
  V Cl . 2.4888(7) yes
  O C9 . 1.453(3) yes
  O C6 . 1.451(3) yes
  N C1 . 1.483(4) yes
  N C2 . 1.511(4) yes
  C1 C1 2_655 1.508(6) yes
  C2 C3 . 1.520(4) yes
  C2 C4 . 1.519(4) ?
  C2 C5 . 1.544(4) ?
  C6 C7 . 1.506(4) ?
  C7 C8 . 1.511(5) ?
  C8 C9 . 1.502(4) ?
  C1 H1A . 0.990 ?
  C1 H1B . 0.990 ?
  C3 H3A . 0.980 ?
  C3 H3B . 0.979 ?
  C3 H3C . 0.980 ?
  C4 H4A . 0.980 ?
  C4 H4B . 0.980 ?
  C4 H4C . 0.981 ?
  C5 H5A . 0.980 ?
  C5 H5B . 0.980 ?
  C5 H5C . 0.980 ?
  C6 H6A . 0.989 ?
  C6 H6B . 0.989 ?
  C7 H7A . 0.990 ?
  C7 H7B . 0.991 ?
  C8 H8A . 0.990 ?
  C8 H8A . 0.990 ?
  C9 H9A . 0.991 ?
  C9 H9B . 0.991 ?
_cod_database_code 2202277