#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200748.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_2200748
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m529
_journal_page_last  m530
_publ_section_title
;
A highly disordered cobaltocenium salt
;
loop_
_publ_author_name
  'Cotton, F. Albert'
  'Daniels, Lee M.'
  'Wilkinson, Chad C.'
_chemical_formula_moiety  'C10 H10 Co 1+, B F4 1-'
_chemical_formula_sum  'C10 H10 B Co F4'
_chemical_formula_iupac  '[Co (C5 H5)2], B F4'
_chemical_formula_weight  275.92
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C c c m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-x, y, -z+1/2'
  'x, -y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, y, -z'
  'x, -y, z-1/2'
  '-x, y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
  '-x+1/2, y+1/2, z-1/2'
_cell_length_a  7.3586(7)
_cell_length_b  11.9176(11)
_cell_length_c  12.4369(13)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1090.68(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  213(2)
_exptl_crystal_density_diffrn  1.680
_diffrn_ambient_temperature  213(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
  Co  .2500  .2500  .4821(4)  .0622(10) Uani d SP  .50 . . Co
  C1  .3131(4)  .4145(3)  .4953(10)  .0860(16) Uani d PG  .50 A -1 C
  H1  .2311  .4730  .5050  .103 Uiso calc PR  .50 A -1 H
  C2  .3970(13)  .3527(7)  .5769(8)  .113(4) Uani d PG  .50 A -1 C
  H2  .3806  .3629  .6504  .136 Uiso calc PR  .50 A -1 H
  C3  .5098(10)  .2730(6)  .5287(5)  .101(7) Uani d PG  .50 A -1 C
  H3  .5817  .2208  .5645  .122 Uiso calc PR  .50 A -1 H
  C4  .4956(9)  .2854(4)  .4173(5)  .092(4) Uani d PG  .50 A -1 C
  H4  .5563  .2429  .3659  .110 Uiso calc PR  .50 A -1 H
  C5  .3740(14)  .3729(7)  .3967(6)  .0721(18) Uani d PG  .50 A -1 C
  H5  .3397  .3989  .3292  .087 Uiso calc PR  .50 A -1 H
  F  .1069(3)  .4337(2)  .18803(19)  .1734(10) Uani d . 1 . . F
  B  .0000  .5000  .2500  .124(3) Uani d S 1 . . B
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
  Co  .0360(3)  .0488(3)  .102(3)  -.00996(18)  .000  .000
  C1  .065(2)  .0539(17)  .139(4)  -.0181(18)  -.030(9)  .008(11)
  C2  .095(9)  .140(11)  .104(6)  -.077(7)  .000(4)  -.025(5)
  C3  .040(2)  .096(4)  .17(2)  -.023(2)  -.018(5)  .043(8)
  C4  .050(3)  .061(3)  .164(11)  -.010(2)  .025(5)  .006(4)
  C5  .056(3)  .051(2)  .110(5)  -.012(2)  .013(3)  .005(3)
  F  .217(3)  .1521(18)  .1513(18)  -.0482(15)  .0620(17)  -.0701(14)
  B  .156(8)  .119(6)  .095(5)  .000  .000  .000
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
  Co C1 . 2.021(4) ?
  Co C2 . 2.015(11) ?
  Co C3 . 2.016(7) ?
  Co C4 . 2.023(7) ?
  Co C5 . 2.027(10) ?
  C1 C2 . 1.397(4) ?
  C1 C5 . 1.397(4) ?
  C2 C3 . 1.397(4) ?
  C3 C4 . 1.397(4) ?
  C4 C5 . 1.397(4) ?
  B F . 1.355(2) ?