#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011018.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_2011018
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  723
_journal_page_last  725
_publ_section_title
;
1-tert-Butyl-2-methylphospholane--borane and its coupling
product 2,2'-bis(1-tert-butylphospholane--borane)
;
loop_
_publ_author_name
  ' Atsushi Ohashi '
  ' Tsuneo Imamoto '
_chemical_formula_moiety  'C9 H22 B P '
_chemical_formula_sum            'C9 H22 B P'
_[local]_cod_chemical_formula_sum_orig 'C9 H22 B P '
_chemical_formula_weight  172.06
_chemical_melting_point  '301-303'
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,1/2+z
  1/2-x,1/2+y,1/2+z
  1/2+x,1/2-y,z
_cell_length_a  12.52(2)
_cell_length_b  6.9440(10)
_cell_length_c  12.9190(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1123.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  123.2
_exptl_crystal_density_diffrn  1.017
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
  P  .81816(4)  .17946(7)  .0538(7)  .01930(10)
  Uani d . 1.00 . . P
  C1  .9571(2)  .1250(3)  .0168(7)  .0217(5) Uani d . 1.00 . . C
  C2  .9652(2)  .2016(4)  -.0945(7)  .0291(6) Uani d . 1.00 . . C
  C3  .9051(2)  .3912(4)  -.0990(6)  .0342(6) Uani d . 1.00 . . C
  C4  .7956(2)  .3588(4)  -.0476(7)  .0297(6) Uani d . 1.00 . . C
  C5  .8211(2)  .2990(3)  .1818(7)  .0248(6) Uani d . 1.00 . . C
  C6  .8719(2)  .1596(4)  .2585(7)  .0350(7) Uani d . 1.00 . . C
  C7  .7054(2)  .3439(4)  .2137(7)  .0342(7) Uani d . 1.00 . . C
  C8  .8852(2)  .4881(4)  .1793(7)  .0355(7) Uani d . 1.00 . . C
  C9  .9882(2)  -.0858(3)  .0285(7)  .0321(6) Uani d . 1.00 . . C
  B  .7184(2)  -.0311(4)  .0452(7)  .0313(6) Uani d . 1.00 . . B
  H1 1.0034  .1994  .0587  .0255 Uiso calc . 1.00 . . H
  H2  .9355  .1106  -.1423  .0364 Uiso calc . 1.00 . . H
  H3 1.0396  .2187  -.1130  .0364 Uiso calc . 1.00 . . H
  H4  .8973  .4326  -.1699  .0414 Uiso calc . 1.00 . . H
  H5  .9448  .4893  -.0633  .0414 Uiso calc . 1.00 . . H
  H6  .7677  .4773  -.0186  .0370 Uiso calc . 1.00 . . H
  H7  .7437  .3137  -.0970  .0370 Uiso calc . 1.00 . . H
  H8  .9444  .1305  .2343  .0449 Uiso calc . 1.00 . . H
  H9  .8768  .2139  .3245  .0449 Uiso calc . 1.00 . . H
  H10  .8337  .0423  .2600  .0449 Uiso calc . 1.00 . . H
  H11  .6659  .2303  .2146  .0423 Uiso calc . 1.00 . . H
  H12  .7059  .4041  .2793  .0423 Uiso calc . 1.00 . . H
  H13  .6751  .4321  .1639  .0423 Uiso calc . 1.00 . . H
  H14  .8874  .5472  .2446  .0434 Uiso calc . 1.00 . . H
  H15  .8572  .5762  .1292  .0434 Uiso calc . 1.00 . . H
  H16  .9585  .4595  .1583  .0434 Uiso calc . 1.00 . . H
  H17  .6473  .0129  .0524  .0404 Uiso calc . 1.00 . . H
  H18  .7258  -.0961  -.0197  .0404 Uiso calc . 1.00 . . H
  H19  .7326  -.1237  .0993  .0404 Uiso calc . 1.00 . . H
  H20  .9807  -.1255  .0988  .0400 Uiso calc . 1.00 . . H
  H21 1.0602  -.1057  .0073  .0400 Uiso calc . 1.00 . . H
  H22  .9427  -.1654  -.0135  .0400 Uiso calc . 1.00 . . 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
  P  .0193(3)  .0217(3)  .0169(3)  -.0019(2)  .0007(3)  -.0007(3)
  C1  .0205(9)  .0217(9)  .0230(10)
  -.0036(8)  .0017(9)  -.0020(9)
  C2  .0300(10)
  .0370(10)
  .0200(10)
  -.0064(9)  .0070(10)
  -.0030(10)
  C3  .0420(10)
  .0360(10)
  .0250(10)
  -.0040(10)
  .0060(10)
  .0100(10)
  C4  .0340(10)
  .0340(10)
  .0220(10)
  .0030(10)
  -.0050(10)
  .0070(10)
  C5  .0290(10)
  .0280(10)
  .0180(10)
  .0031(8)  .0002(9)  -.0018(9)
  C6  .0400(10)
  .047(2)  .0180(10)
  .0090(10)
  -.0020(10)
  .0060(10)
  C7  .0310(10)
  .0460(10)
  .0260(10)
  .0070(10)
  .0050(10)
  -.0060(10)
  C8  .0410(10)
  .0310(10)
  .0340(10)
  -.0050(10)
  -.0030(10)
  -.0120(10)
  C9  .0300(10)
  .0248(10)  .041(2)  .0024(9)  .0050(10)
  .0000(10)
  B  .0250(10)
  .0280(10)
  .041(2)  -.0067(9)  .0050(10)
  -.005(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  P C1 . . 1.843(4) yes
  P C4 . . 1.829(4) yes
  P C5 . . 1.851(4) yes
  P B . . 1.926(4) yes
  C1 C2 . . 1.536(5) no
  C1 C9 . . 1.523(4) yes
  C2 C3 . . 1.518(5) no
  C3 C4 . . 1.539(5) no
  C5 C6 . . 1.523(5) no
  C5 C7 . . 1.538(5) no
  C5 C8 . . 1.539(5) no
_cod_database_code 2011018