#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011372.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_2011372
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e405
_journal_page_last  e405
_publ_section_title
;
3-(4-Bromophenyl)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoropropan-2-ol
;
loop_
_publ_author_name
  'Coles, Simon J.'
  'Hursthouse, Michael B.'
_chemical_formula_sum  'C14 H14 Br F3 O2'
_chemical_formula_weight  351.16
_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  7.9539(16)
_cell_length_b  9.5523(19)
_cell_length_c  10.695(2)
_cell_angle_alpha  97.61(3)
_cell_angle_beta  110.44(3)
_cell_angle_gamma  104.17(3)
_cell_volume  716.7(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.627
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  .07811(11)  .90437(9)  .86045(10)  .1296(5) uani d . 1 . . Br
  F1  .7830(4) 1.4658(4)  .5278(3)  .0913(10) uani d . 1 . . f
  F2  .9383(5) 1.3107(4)  .5512(3)  .1000(11) uani d . 1 . . f
  F3 1.0410(4) 1.5164(4)  .7034(3)  .0863(9) uani d . 1 . . f
  O1  .9008(4) 1.2645(4)  .7862(3)  .0625(8) uani d . 1 . . o
  H1  .9994 1.329  .8383  .094 uiso CalC r 1 . . H
  O2  .7349(4) 1.5466(4) 1.0032(3)  .0631(9) uani d . 1 . . o
  C1  .2376(8)  .9932(6)  .7779(6)  .0767(14) uani d . 1 . . C
  C2  .1812(7) 1.0789(6)  .6893(6)  .0820(15) uani d . 1 . . C
  H2  .0629 1.0918  .6675  .098 uiso calc r 1 . . H
  C3  .3005(6) 1.1464(6)  .6320(5)  .0707(13) uani d . 1 . . C
  H3  .2606 1.2045  .5715  .085 uiso calc r 1 . . H
  C4  .4785(6) 1.1304(5)  .6621(5)  .0615(12) uani d . 1 . . C
  C5  .5295(7) 1.0409(6)  .7520(5)  .0728(13) uani d . 1 . . C
  H5  .6467 1.026  .7738  .087 uiso calc r 1 . . H
  C6  .4128(8)  .9750(6)  .8084(6)  .0811(15) uani d . 1 . . C
  H6  .4515  .9165  .8688  .097 uiso calc r 1 . . H
  C7  .6056(6) 1.2037(6)  .5992(4)  .0647(12) uani d . 1 . . C
  H7a  .534 1.2421  .5258  .078 uiso calc r 1 . . H
  H7b  .6479 1.1296  .5585  .078 uiso calc r 1 . . H
  C8  .7787(6) 1.3309(5)  .7008(4)  .0539(11) uani d . 1 . . C
  C9  .8855(7) 1.4075(7)  .6214(5)  .0702(14) uani d . 1 . . C
  C10  .7274(5) 1.4448(5)  .7832(4)  .0487(10) uani d . 1 . . C
  C11  .7696(5) 1.4510(5)  .9150(4)  .0541(11) uani d . 1 . . C
  H11  .8286 1.3842  .9515  .065 uiso calc r 1 . . H
  C12  .6541(7) 1.6537(6)  .9450(5)  .0723(14) uani d . 1 . . C
  H12a  .7541 1.7379  .9483  .087 uiso calc r 1 . . H
  H12b  .5913 1.6895  .9995  .087 uiso calc r 1 . . H
  C13  .5151(7) 1.5888(6)  .7994(5)  .0741(14) uani d . 1 . . C
  H13a  .4615 1.6633  .7637  .089 uiso calc r 1 . . H
  H13b  .4131 1.5059  .7957  .089 uiso calc r 1 . . H
  C14  .6129(6) 1.5358(6)  .7124(4)  .0630(12) uani d . 1 . . C
  H14a  .5194 1.4764  .6231  .076 uiso calc r 1 . . H
  H14b  .6945 1.6207  .6986  .076 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  .1237(7)  .1057(7)  .1764(9)  .0111(5)  .0962(6)  .0336(6)
  F1  .0766(18)  .154(3)  .0668(17)  .049(2)  .0368(15)  .057(2)
  F2  .101(2)  .143(3)  .093(2)  .058(2)  .0676(19)  .032(2)
  F3  .0562(16)  .115(3)  .087(2)  .0144(18)  .0321(15)  .0345(19)
  O1  .0540(16)  .078(2)  .0567(17)  .0314(17)  .0175(15)  .0126(17)
  O2  .0590(18)  .089(2)  .0445(16)  .0315(18)  .0209(14)  .0103(16)
  C1  .076(3)  .055(3)  .092(4)  .009(3)  .039(3)  .000(3)
  C2  .053(3)  .074(4)  .105(4)  .008(3)  .030(3)  .000(3)
  C3  .053(3)  .072(3)  .075(3)  .017(3)  .017(2)  .004(3)
  C4  .054(2)  .061(3)  .057(3)  .011(2)  .020(2)  -.008(3)
  C5  .067(3)  .072(3)  .076(3)  .026(3)  .025(3)  .007(3)
  C6  .094(4)  .064(3)  .091(4)  .027(3)  .043(3)  .015(3)
  C7  .056(3)  .076(3)  .052(2)  .021(3)  .017(2)  -.001(2)
  C8  .050(2)  .070(3)  .045(2)  .024(2)  .018(2)  .015(2)
  C9  .055(3)  .104(4)  .059(3)  .031(3)  .026(2)  .020(3)
  C10  .040(2)  .064(3)  .041(2)  .014(2)  .0153(17)  .012(2)
  C11  .040(2)  .071(3)  .048(2)  .019(2)  .0142(19)  .011(2)
  C12  .066(3)  .076(4)  .072(3)  .027(3)  .025(3)  .006(3)
  C13  .069(3)  .086(4)  .070(3)  .042(3)  .021(3)  .013(3)
  C14  .061(3)  .073(3)  .054(2)  .025(3)  .018(2)  .016(2)
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 C1 . 1.887(6) yes
  F1 C9 . 1.333(5) ?
  F2 C9 . 1.349(6) ?
  F3 C9 . 1.324(6) ?
  O1 C8 . 1.420(5) yes
  O2 C11 . 1.370(5) yes
  O2 C12 . 1.435(6) yes
  C1 C2 . 1.363(8) ?
  C1 C6 . 1.376(8) ?
  C2 C3 . 1.379(7) ?
  C3 C4 . 1.390(6) ?
  C4 C5 . 1.391(7) ?
  C4 C7 . 1.489(7) yes
  C5 C6 . 1.352(7) ?
  C7 C8 . 1.530(6) ?
  C8 C10 . 1.530(6) ?
  C8 C9 . 1.530(6) ?
  C10 C11 . 1.319(6) yes
  C10 C14 . 1.497(6) yes
  C12 C13 . 1.496(7) yes
  C13 C14 . 1.517(6) yes