#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100013.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_2100013
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  304
_journal_page_last  311
_chemical_formula_moiety  'C14 H10 Cr F3 N'
_chemical_formula_sum  'C14 H10 Cr F3 N'
_chemical_formula_weight  301.23
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  9.7145(13)
_cell_length_b  7.8227(11)
_cell_length_c  15.740(2)
_cell_angle_alpha  90.00
_cell_angle_beta  98.276(4)
_cell_angle_gamma  90.00
_cell_volume  1183.7(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.690
_diffrn_ambient_temperature  120(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
  Cr1 0.23976(3) 0.78584(3) 0.159876(16) 0.01590(11) Uani d . 1 . . Cr
  F1 0.64882(12) 0.6413(2) 0.08990(9) 0.0384(3) Uani d . 1 . . F
  F2 0.56491(14) 0.89709(17) 0.08127(8) 0.0352(3) Uani d . 1 . . F
  F3 0.47221(13) 0.70009(17) -0.00357(8) 0.0309(3) Uani d . 1 . . F
  N1 0.0822(2) 0.6483(3) -0.09338(11) 0.0347(4) Uani d . 1 . . N
  C1 0.10681(18) 0.8344(2) 0.04372(11) 0.0212(3) Uani d . 1 . . C
  C2 0.02336(18) 0.7971(2) 0.10911(12) 0.0235(4) Uani d . 1 . . C
  C3 0.0461(2) 0.8913(3) 0.18630(13) 0.0293(4) Uani d . 1 . . C
  C4 0.1504(2) 1.0177(3) 0.19988(14) 0.0321(4) Uani d . 1 . . C
  C5 0.2311(2) 1.0566(2) 0.13388(15) 0.0299(4) Uani d . 1 . . C
  C6 0.20944(19) 0.9658(2) 0.05590(12) 0.0244(4) Uani d . 1 . . C
  C7 0.09272(19) 0.7303(3) -0.03259(12) 0.0242(4) Uani d . 1 . . C
  C8 0.43493(17) 0.6854(2) 0.14121(11) 0.0177(3) Uani d . 1 . . C
  C9 0.33359(17) 0.5544(2) 0.12301(11) 0.0180(3) Uani d . 1 . . C
  C10 0.24465(17) 0.5155(2) 0.18354(12) 0.0198(3) Uani d . 1 . . C
  C11 0.25856(18) 0.6043(2) 0.26328(11) 0.0215(3) Uani d . 1 . . C
  C12 0.36271(19) 0.7299(2) 0.28213(11) 0.0214(3) Uani d . 1 . . C
  C13 0.45068(17) 0.7728(2) 0.22129(11) 0.0191(3) Uani d . 1 . . C
  C14 0.52827(19) 0.7303(2) 0.07751(12) 0.0232(3) Uani d . 1 . . C
  H2 -0.042(3) 0.707(3) 0.1031(18) 0.029(6) Uiso d . 1 . . H
  H3 0.007(3) 0.859(4) 0.2370(18) 0.033(7) Uiso d . 1 . . H
  H4 0.170(4) 1.072(5) 0.256(2) 0.055(9) Uiso d . 1 . . H
  H5 0.311(3) 1.139(4) 0.140(2) 0.045(8) Uiso d . 1 . . H
  H6 0.272(2) 0.982(3) 0.0104(15) 0.021(5) Uiso d . 1 . . H
  H9 0.322(2) 0.502(3) 0.0692(15) 0.021(5) Uiso d . 1 . . H
  H10 0.163(2) 0.438(3) 0.1674(14) 0.018(5) Uiso d . 1 . . H
  H11 0.194(3) 0.590(3) 0.3008(17) 0.031(6) Uiso d . 1 . . H
  H12 0.367(3) 0.796(4) 0.3290(19) 0.035(7) Uiso d . 1 . . H
  H13 0.517(3) 0.865(3) 0.2292(16) 0.028(6) Uiso d . 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
  Cr1 0.01696(15) 0.01619(16) 0.01472(16) 0.00166(8) 0.00287(10) -0.00070(9)
  F1 0.0228(5) 0.0562(9) 0.0388(7) 0.0103(5) 0.0129(5) 0.0066(6)
  F2 0.0418(7) 0.0336(6) 0.0336(6) -0.0134(5) 0.0168(5) -0.0007(5)
  F3 0.0353(6) 0.0415(7) 0.0170(5) -0.0013(5) 0.0074(5) -0.0011(5)
  N1 0.0349(9) 0.0456(11) 0.0225(8) -0.0049(8) 0.0005(7) -0.0021(7)
  C1 0.0204(7) 0.0254(8) 0.0175(8) 0.0046(6) 0.0019(6) 0.0040(6)
  C2 0.0163(7) 0.0321(9) 0.0225(9) 0.0064(6) 0.0044(6) 0.0064(7)
  C3 0.0274(9) 0.0366(10) 0.0256(9) 0.0140(8) 0.0093(7) 0.0026(8)
  C4 0.0402(11) 0.0263(9) 0.0297(10) 0.0141(8) 0.0046(8) -0.0066(8)
  C5 0.0366(10) 0.0153(8) 0.0366(10) 0.0046(7) 0.0017(8) -0.0001(7)
  C6 0.0275(8) 0.0208(8) 0.0249(9) 0.0030(6) 0.0035(7) 0.0071(7)
  C7 0.0219(8) 0.0318(9) 0.0181(8) 0.0006(7) 0.0001(6) 0.0048(7)
  C8 0.0165(7) 0.0207(7) 0.0162(7) 0.0014(6) 0.0036(5) 0.0011(6)
  C9 0.0186(7) 0.0169(7) 0.0185(7) 0.0022(5) 0.0024(6) -0.0010(6)
  C10 0.0184(7) 0.0153(7) 0.0261(8) 0.0006(5) 0.0042(6) 0.0021(6)
  C11 0.0209(7) 0.0245(8) 0.0197(8) 0.0008(6) 0.0046(6) 0.0044(6)
  C12 0.0233(8) 0.0263(8) 0.0143(7) -0.0005(6) 0.0018(6) -0.0017(6)
  C13 0.0175(7) 0.0231(8) 0.0164(7) -0.0014(6) 0.0009(6) -0.0005(6)
  C14 0.0212(8) 0.0297(9) 0.0197(8) -0.0016(6) 0.0069(6) -0.0006(7)
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
  Cr1 C8 . 2.1118(16) ?
  Cr1 C1 . 2.1153(17) ?
  Cr1 C13 . 2.1384(17) ?
  Cr1 C2 . 2.1405(18) ?
  Cr1 C9 . 2.1443(16) ?
  Cr1 C4 . 2.1444(19) ?
  Cr1 C6 . 2.1467(18) ?
  Cr1 C10 . 2.1470(17) ?
  Cr1 C11 . 2.1479(18) ?
  Cr1 C3 . 2.1491(18) ?
  Cr1 C5 . 2.1566(19) ?
  Cr1 C12 . 2.1584(18) ?
  F1 C14 . 1.352(2) ?
  F2 C14 . 1.351(2) ?
  F3 C14 . 1.335(2) ?
  N1 C7 . 1.144(3) ?
  C1 C6 . 1.426(3) ?
  C1 C2 . 1.429(2) ?
  C1 C7 . 1.441(3) ?
  C2 C3 . 1.411(3) ?
  C3 C4 . 1.410(3) ?
  C4 C5 . 1.421(3) ?
  C5 C6 . 1.408(3) ?
  C8 C9 . 1.421(2) ?
  C8 C13 . 1.423(2) ?
  C8 C14 . 1.488(2) ?
  C9 C10 . 1.409(2) ?
  C10 C11 . 1.424(3) ?
  C11 C12 . 1.411(3) ?
  C12 C13 . 1.413(2) ?