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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200171.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_2200171
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m80
_journal_page_last  m81
_publ_section_title
;
Solvated (THF)~2~CrBr~2~, a linear chain in the solid state
;
loop_
_publ_author_name
  'Twamley, Brendan'
  'Zehnder, Ralph'
  'Shapiro, Pamela J.'
_chemical_name_common  'CrBr2.2THF'
_chemical_formula_moiety  'C8 H16 Br2 Cr O2'
_chemical_formula_sum  'C8 H16 Br2 Cr O2'
_chemical_formula_iupac  '[Cr Br2 (C4 H8 O)2]'
_chemical_formula_weight  356.03
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  4.1043(7)
_cell_length_b  7.4530(13)
_cell_length_c  9.2875(16)
_cell_angle_alpha  87.777(3)
_cell_angle_beta  78.619(3)
_cell_angle_gamma  87.281(3)
_cell_volume  278.07(8)
_cell_formula_units_Z  1
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  2.126
_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
  Br1  .10559(9)  .70378(5)  .37413(4)  .02022(17) Uani d . 1 . . Br
  Cr1  .5000  .5000  .5000  .0180(2) Uani d S 1 . . Cr
  O1  .4032(7)  .6622(3)  .6810(3)  .0245(6) Uani d . 1 . . O
  C1  .2743(10)  .5980(5)  .8298(4)  .0242(9) Uani d . 1 . . C
  H1A  .3974  .4886  .8536  .029 Uiso calc R 1 . . H
  H1B  .0382  .5724  .8425  .029 Uiso calc R 1 . . H
  C3  .2812(11)  .9167(5)  .8283(4)  .0244(9) Uani d . 1 . . C
  H3A  .0454  .9507  .8342  .029 Uiso calc R 1 . . H
  H3B  .3948 1.0190  .8558  .029 Uiso calc R 1 . . H
  C2  .3237(10)  .7515(5)  .9266(4)  .0240(9) Uani d . 1 . . C
  H2A  .5459  .7433  .9508  .029 Uiso calc R 1 . . H
  H2B  .1558  .7528 1.0177  .029 Uiso calc R 1 . . H
  C4  .4399(10)  .8560(5)  .6761(4)  .0232(9) Uani d . 1 . . C
  H4A  .3266  .9144  .6022  .028 Uiso calc R 1 . . H
  H4B  .6753  .8848  .6524  .028 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
  Br1  .0210(2)  .0198(2)  .0199(3)  .00074(15)  -.00461(16)  .00071(15)
  Cr1  .0230(5)  .0167(4)  .0144(5)  .0034(3)  -.0046(4)  -.0026(3)
  O1  .0390(16)  .0173(13)  .0152(14)  -.0007(12)  -.0004(12)  -.0019(11)
  C1  .029(2)  .022(2)  .018(2)  .0006(16)  .0015(17)  -.0007(16)
  C3  .027(2)  .024(2)  .021(2)  .0004(16)  -.0020(17)  -.0058(16)
  C2  .028(2)  .027(2)  .017(2)  .0021(17)  -.0026(17)  -.0052(17)
  C4  .032(2)  .0162(19)  .021(2)  -.0041(16)  -.0036(17)  -.0010(15)
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
  Br1 Cr1 . 2.5825(5) ?
  Cr1 O1 2_666 2.072(3) ?
  Cr1 O1 . 2.072(3) ?
  Cr1 Br1 2_666 2.5825(5) ?
  O1 C1 . 1.450(5) ?
  O1 C4 . 1.458(4) ?
  C1 C2 . 1.527(6) ?
  C3 C4 . 1.512(5) ?
  C3 C2 . 1.528(6) ?