#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202182.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_2202182
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m183
_journal_page_last  m184
_publ_section_title
;
Tetrachloro(N,N,N',N'-tetramethylethylenediamine)zirconium(IV)
;
loop_
_publ_author_name
  'Rickard, Clifton E. F.'
  'Glenny, Mark W.'
  'Nielson, Alastair J.'
_chemical_formula_moiety  'C6 H16 Cl4 N2 Zr'
_chemical_formula_sum  'C6 H16 Cl4 N2 Zr'
_chemical_formula_iupac  '[Zr Cl4 (C6 H16 N2)]'
_chemical_formula_weight  349.23
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
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'
_cell_length_a  14.6419(3)
_cell_length_b  7.6642(2)
_cell_length_c  12.0660(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1354.03(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.713
_diffrn_ambient_temperature  203(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
  Zr 0.627442(12) 0.29424(2) 0.00024(2) 0.02937(5) Uani d . 1 . . Zr
  Cl1 0.74056(4) 0.06689(7) -0.01508(5) 0.04599(13) Uani d . 1 . . Cl
  Cl2 0.69303(5) 0.44693(8) -0.15709(5) 0.04966(15) Uani d . 1 . . Cl
  Cl3 0.56170(5) 0.16809(8) 0.16688(5) 0.05046(15) Uani d . 1 . . Cl
  Cl4 0.50142(5) 0.19267(10) -0.11037(6) 0.06198(19) Uani d . 1 . . Cl
  N1 0.54743(13) 0.5652(2) 0.03979(15) 0.0374(4) Uani d . 1 . . N
  N2 0.73028(14) 0.4546(3) 0.12161(17) 0.0399(4) Uani d . 1 . . N
  C1 0.61453(19) 0.6866(3) 0.0917(3) 0.0566(7) Uani d . 1 . . C
  H1A 0.6530 0.7378 0.0337 0.068 Uiso calc R 1 . . H
  H1B 0.5815 0.7816 0.1284 0.068 Uiso calc R 1 . . H
  C2 0.6737(2) 0.5966(4) 0.1743(3) 0.0593(7) Uani d . 1 . . C
  H2A 0.6353 0.5457 0.2324 0.071 Uiso calc R 1 . . H
  H2B 0.7143 0.6821 0.2091 0.071 Uiso calc R 1 . . H
  C3 0.5085(2) 0.6529(4) -0.0606(2) 0.0644(8) Uani d . 1 . . C
  H3A 0.4814 0.7635 -0.0393 0.097 Uiso calc R 1 . . H
  H3B 0.4621 0.5787 -0.0934 0.097 Uiso calc R 1 . . H
  H3C 0.5567 0.6733 -0.1141 0.097 Uiso calc R 1 . . H
  C4 0.46831(18) 0.5402(4) 0.1175(2) 0.0514(6) Uani d . 1 . . C
  H4A 0.4386 0.6515 0.1304 0.077 Uiso calc R 1 . . H
  H4B 0.4903 0.4936 0.1873 0.077 Uiso calc R 1 . . H
  H4C 0.4250 0.4594 0.0849 0.077 Uiso calc R 1 . . H
  C5 0.8104(2) 0.5300(5) 0.0635(3) 0.0735(9) Uani d . 1 . . C
  H5A 0.8499 0.5872 0.1169 0.110 Uiso calc R 1 . . H
  H5B 0.7898 0.6143 0.0090 0.110 Uiso calc R 1 . . H
  H5C 0.8440 0.4376 0.0266 0.110 Uiso calc R 1 . . H
  C6 0.7671(2) 0.3430(4) 0.2132(2) 0.0590(7) Uani d . 1 . . C
  H6A 0.8071 0.4121 0.2598 0.088 Uiso calc R 1 . . H
  H6B 0.8012 0.2463 0.1818 0.088 Uiso calc R 1 . . H
  H6C 0.7169 0.2982 0.2572 0.088 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
  Zr 0.03907(9) 0.02282(8) 0.02621(8) -0.00208(6) 0.00333(8) -0.00278(8)
  Cl1 0.0548(3) 0.0321(2) 0.0510(3) 0.0088(2) 0.0059(3) -0.0060(3)
  Cl2 0.0650(4) 0.0463(3) 0.0377(3) 0.0036(3) 0.0179(3) 0.0096(3)
  Cl3 0.0721(4) 0.0354(3) 0.0439(3) -0.0022(3) 0.0213(3) 0.0074(2)
  Cl4 0.0628(4) 0.0687(4) 0.0545(4) -0.0182(3) -0.0137(3) -0.0101(3)
  N1 0.0464(10) 0.0302(9) 0.0355(8) 0.0076(8) 0.0050(7) 0.0010(7)
  N2 0.0401(10) 0.0339(10) 0.0457(10) -0.0014(8) -0.0068(8) -0.0081(8)
  C1 0.0630(16) 0.0272(11) 0.080(2) 0.0025(11) 0.0023(15) -0.0130(12)
  C2 0.0719(18) 0.0426(13) 0.0633(16) 0.0024(13) -0.0154(14) -0.0264(13)
  C3 0.083(2) 0.0636(17) 0.0465(15) 0.0362(17) 0.0060(14) 0.0139(14)
  C4 0.0505(14) 0.0508(15) 0.0530(14) 0.0152(11) 0.0143(11) 0.0045(12)
  C5 0.0538(17) 0.077(2) 0.090(2) -0.0282(16) -0.0043(16) -0.0087(18)
  C6 0.0658(17) 0.0667(18) 0.0444(13) 0.0114(15) -0.0186(12) -0.0091(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
  Zr Cl4 . 2.4066(7) y
  Zr Cl1 . 2.4111(5) y
  Zr Cl2 . 2.4281(6) y
  Zr Cl3 . 2.4298(6) y
  Zr N1 . 2.4319(17) y
  Zr N2 . 2.4337(19) y
  N1 C1 . 1.491(3) ?
  N1 C3 . 1.498(3) ?
  N1 C4 . 1.503(3) ?
  N2 C5 . 1.484(4) ?
  N2 C6 . 1.498(4) ?
  N2 C2 . 1.508(3) ?
  C1 C2 . 1.490(4) ?
  C1 H1A . 0.9800 ?
  C1 H1B . 0.9800 ?
  C2 H2A . 0.9800 ?
  C2 H2B . 0.9800 ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C3 H3C . 0.9700 ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C4 H4C . 0.9700 ?
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  C5 H5C . 0.9700 ?
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C6 H6C . 0.9700 ?