#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200061.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_2200061
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o63
_journal_page_last  o65
_publ_section_title
;
A 2-styrylboronate ester
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Clegg, William'
  'Marder, Todd B.'
  'Scott, Andrew J.'
  'Wiesauer, Christian'
  'Weissensteiner, Walter'
_chemical_formula_sum  'C14 H11 B O2'
_chemical_formula_weight  222.04
_symmetry_cell_setting  monoclinic
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  6.8351(9)
_cell_length_b  7.6342(10)
_cell_length_c  21.422(3)
_cell_angle_alpha  90.00
_cell_angle_beta  96.447(3)
_cell_angle_gamma  90.00
_cell_volume  1110.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.328
_diffrn_ambient_temperature  160(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
  C1  .28827(17)  .60351(16)  .42739(5)  .0297(3) Uani d . 1 . . C
  H1  .1941  .5390  .4006  .036 Uiso calc R 1 . . H
  C2  .47581(16)  .59715(14)  .41531(5)  .0259(2) Uani d . 1 . . C
  H2  .5685  .6606  .4430  .031 Uiso calc R 1 . . H
  B1  .21424(19)  .70732(17)  .48127(6)  .0273(3) Uani d . 1 . . B
  O1  .33111(11)  .80614(10)  .52550(4)  .0274(2) Uani d . 1 . . O
  O2  .01719(12)  .71233(11)  .49180(4)  .0284(2) Uani d . 1 . . O
  C11  .20129(15)  .87370(14)  .56460(5)  .0242(2) Uani d . 1 . . C
  C12  .01226(16)  .81736(14)  .54409(5)  .0244(2) Uani d . 1 . . C
  C13  -.14856(16)  .86350(15)  .57367(5)  .0284(2) Uani d . 1 . . C
  H13  -.2778  .8253  .5590  .034 Uiso calc R 1 . . H
  C14  -.11031(18)  .96985(15)  .62656(5)  .0303(3) Uani d . 1 . . C
  H14  -.2163 1.0045  .6489  .036 Uiso calc R 1 . . H
  C15  .07932(18) 1.02632(15)  .64730(5)  .0308(3) Uani d . 1 . . C
  H15  .0998 1.0983  .6836  .037 Uiso calc R 1 . . H
  C16  .24022(17)  .98000(15)  .61615(5)  .0290(2) Uani d . 1 . . C
  H16  .3696 1.0198  .6299  .035 Uiso calc R 1 . . H
  C21  .55373(15)  .50245(14)  .36375(5)  .0232(2) Uani d . 1 . . C
  C22  .75132(16)  .52442(15)  .35424(5)  .0273(2) Uani d . 1 . . C
  H22  .8336  .5975  .3818  .033 Uiso calc R 1 . . H
  C23  .82871(17)  .44080(16)  .30499(5)  .0310(3) Uani d . 1 . . C
  H23  .9625  .4589  .2986  .037 Uiso calc R 1 . . H
  C24  .71196(18)  .33125(16)  .26518(5)  .0303(3) Uani d . 1 . . C
  H24  .7654  .2734  .2317  .036 Uiso calc R 1 . . H
  C25  .51591(17)  .30617(15)  .27446(5)  .0295(3) Uani d . 1 . . C
  H25  .4354  .2306  .2473  .035 Uiso calc R 1 . . H
  C26  .43755(16)  .39075(15)  .32302(5)  .0266(2) Uani d . 1 . . C
  H26  .3032  .3729  .3288  .032 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
  C1  .0290(6)  .0314(6)  .0286(6)  .0024(4)  .0026(4)  -.0029(5)
  C2  .0299(5)  .0247(5)  .0229(5)  .0012(4)  .0017(4)  .0011(4)
  B1  .0278(6)  .0272(6)  .0270(6)  .0034(5)  .0034(5)  .0025(5)
  O1  .0242(4)  .0310(4)  .0275(4)  .0029(3)  .0045(3)  .0003(3)
  O2  .0267(4)  .0309(4)  .0279(4)  .0006(3)  .0042(3)  -.0055(3)
  C11  .0245(5)  .0236(5)  .0249(5)  .0032(4)  .0047(4)  .0047(4)
  C12  .0289(5)  .0217(5)  .0226(5)  .0013(4)  .0027(4)  .0012(4)
  C13  .0251(5)  .0293(6)  .0312(6)  .0006(4)  .0051(4)  .0012(5)
  C14  .0334(6)  .0283(6)  .0309(6)  .0042(5)  .0105(5)  .0012(5)
  C15  .0396(6)  .0273(5)  .0256(5)  .0003(5)  .0045(4)  -.0016(4)
  C16  .0298(6)  .0282(6)  .0283(5)  -.0018(4)  .0000(4)  .0013(4)
  C21  .0244(5)  .0230(5)  .0220(5)  .0029(4)  .0023(4)  .0040(4)
  C22  .0248(5)  .0288(5)  .0276(5)  -.0003(4)  .0006(4)  .0018(4)
  C23  .0248(5)  .0362(6)  .0330(6)  .0026(5)  .0077(4)  .0044(5)
  C24  .0368(6)  .0293(6)  .0259(5)  .0059(5)  .0087(4)  .0016(4)
  C25  .0338(6)  .0273(6)  .0270(5)  -.0003(4)  .0010(4)  -.0017(4)
  C26  .0240(5)  .0275(5)  .0284(5)  -.0009(4)  .0031(4)  .0002(4)
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
  C1 C2 . 1.3368(16) yes
  C1 B1 . 1.5321(17) yes
  C1 H1 .  .950 no
  C2 C21 . 1.4692(15) yes
  C2 H2 .  .950 no
  B1 O2 . 1.3909(15) yes
  B1 O1 . 1.3910(15) yes
  O1 C11 . 1.3864(13) no
  O2 C12 . 1.3811(13) no
  C11 C16 . 1.3722(16) no
  C11 C12 . 1.3856(15) no
  C12 C13 . 1.3749(15) no
  C13 C14 . 1.3944(16) no
  C13 H13 .  .950 no
  C14 C15 . 1.3907(17) no
  C14 H14 .  .950 no
  C15 C16 . 1.3945(17) no
  C15 H15 .  .950 no
  C16 H16 .  .950 no
  C21 C22 . 1.3983(15) no
  C21 C26 . 1.4013(15) no
  C22 C23 . 1.3877(16) no
  C22 H22 .  .950 no
  C23 C24 . 1.3823(17) no
  C23 H23 .  .950 no
  C24 C25 . 1.3898(16) no
  C24 H24 .  .950 no
  C25 C26 . 1.3824(16) no
  C25 H25 .  .950 no
  C26 H26 .  .950 no
_cod_database_code 2200061