#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010675.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_2010675
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e63
_journal_page_last  e63
_publ_section_title
;
(2-Aminoethoxy)bis(2-thienyl)boron
;
loop_
_publ_author_name
  'Low, John Nicolson'
  'Musgrave, Oliver, C.'
  'Wardell, James, L.'
_chemical_formula_moiety  'C10 H12 B N O S2'
_chemical_formula_sum  'C10 H12 B N O S2'
_chemical_formula_weight  237.14
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, z'
  'x, -y+1/2, z+1/2'
  '-x+1/2, -y, z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, -z'
  '-x, y-1/2, -z-1/2'
  'x-1/2, y, -z-1/2'
_cell_length_a  10.0818(3)
_cell_length_b  16.1220(7)
_cell_length_c  13.7747(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2238.92(15)
_cell_formula_units_Z  8
_cell_measurement_temperature  150.00(10)
_exptl_crystal_density_diffrn  1.407
_diffrn_ambient_temperature  150.00(10)
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
  B1  .2005(2)  .77317(16)  .78854(17)  .0166(5) Uani d . 1 . . B
  O1  .09766(13)  .82259(9)  .73835(10)  .0182(4) Uani d . 1 . . O
  C2  .1625(2)  .88239(14)  .67879(17)  .0207(5) Uani d . 1 . . C
  C3  .2743(2)  .83492(15)  .63053(17)  .0238(5) Uani d . 1 . . C
  N4  .32380(16)  .77975(11)  .70973(12)  .0169(4) Uani d . 1 . . N
  C11  .15234(19)  .67842(14)  .79599(16)  .0177(5) Uani d . 1 . . C
  S21  .21872(6)  .60900(4)  .87773(4)  .0262(2) Uani d . 1 . . S
  C31  .1280(2)  .52804(14)  .83476(17)  .0251(5) Uani d . 1 . . C
  C41  .0481(2)  .55123(15)  .76071(16)  .0236(5) Uani d . 1 . . C
  C51  .0590(2)  .63764(13)  .73645(15)  .0149(4) Uani d . 1 . . C
  C12  .2500(2)  .81494(14)  .88827(15)  .0177(5) Uani d . 1 . . C
  S22  .14147(5)  .87648(4)  .95348(4)  .0289(2) Uani d . 1 . . S
  C32  .2563(2)  .89848(16) 1.04121(16)  .0285(6) Uani d . 1 . . C
  C42  .3727(2)  .86063(15) 1.02297(16)  .0245(5) Uani d . 1 . . C
  C52  .3689(2)  .81230(14)  .93712(16)  .0194(5) Uani d . 1 . . C
  H2A  .1977  .9286  .7185  .025 Uiso calc R 1 . . H
  H2B  .1007  .9052  .6297  .025 Uiso calc R 1 . . H
  H3A  .2413  .8021  .5748  .029 Uiso calc R 1 . . H
  H3B  .3448  .8730  .6078  .029 Uiso calc R 1 . . H
  H4A  .3979  .8021  .7385  .020 Uiso calc R 1 . . H
  H4B  .3450  .7282  .6857  .020 Uiso calc R 1 . . H
  H31  .1328  .4732  .8597  .030 Uiso calc R 1 . . H
  H41  -.0095  .5140  .7279  .028 Uiso calc R 1 . . H
  H51  .0094  .6640  .6866  .018 Uiso calc R 1 . . H
  H32  .2400  .9330 1.0958  .034 Uiso calc R 1 . . H
  H42  .4488  .8658 1.0632  .029 Uiso calc R 1 . . H
  H52  .4425  .7807  .9151  .023 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
  B1  .0122(11)  .0200(13)  .0175(12)  -.0004(9)  .0008(9)  .0010(10)
  O1  .0127(7)  .0204(8)  .0216(8)  -.0010(6)  .0001(6)  .0028(6)
  C2  .0177(10)  .0179(12)  .0265(12)  -.0013(9)  -.0015(9)  .0043(10)
  C3  .0202(11)  .0289(13)  .0222(12)  .0032(10)  .0025(9)  .0074(10)
  N4  .0139(8)  .0187(10)  .0182(9)  .0012(7)  -.0001(7)  .0001(7)
  C11  .0144(10)  .0206(12)  .0181(11)  .0014(8)  .0037(9)  .0007(9)
  S21  .0229(3)  .0270(4)  .0287(4)  -.0004(2)  -.0017(2)  .0045(3)
  C31  .0257(12)  .0175(12)  .0321(14)  .0025(9)  .0066(10)  .0011(10)
  C41  .0217(11)  .0229(13)  .0262(12)  -.0049(10)  .0052(10)  -.0046(10)
  C51  .0156(10)  .0127(11)  .0163(10)  -.0024(8)  .0078(8)  -.0023(8)
  C12  .0180(10)  .0163(11)  .0188(11)  -.0026(8)  .0012(9)  .0012(9)
  S22  .0204(3)  .0370(4)  .0294(4)  .0007(2)  .0032(2)  -.0107(3)
  C32  .0368(14)  .0306(14)  .0180(12)  -.0101(11)  .0040(10)  -.0071(10)
  C42  .0259(12)  .0277(13)  .0199(12)  -.0106(10)  -.0044(9)  .0036(10)
  C52  .0173(10)  .0210(13)  .0197(11)  -.0031(9)  .0019(9)  .0031(9)
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
  B1 O1 . 1.479(3) no
  B1 C11 . 1.606(3) no
  B1 C12 . 1.609(3) no
  B1 N4 . 1.654(3) no
  O1 C2 . 1.425(2) no
  C2 C3 . 1.516(3) no
  C3 N4 . 1.493(3) no
  C11 C51 . 1.411(3) no
  C11 S21 . 1.723(2) no
  S21 C31 . 1.700(2) no
  C31 C41 . 1.352(3) no
  C41 C51 . 1.437(3) no
  C12 C52 . 1.375(3) no
  C12 S22 . 1.729(2) no
  S22 C32 . 1.711(2) no
  C32 C42 . 1.346(3) no
  C42 C52 . 1.417(3) no