#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011019.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_2011019
_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)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  ' Atsushi Ohashi '
  ' Tsuneo Imamoto '
_chemical_formula_moiety  'C16 H38 B2 P2 '
_chemical_formula_sum  'C16 H38 B2 P2 '
_chemical_formula_weight  314.04
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y,1/2-z
  -x,-y,-z
  x,-y,1/2+z
  1/2+x,1/2+y,z
  1/2-x,1/2+y,1/2-z
  1/2-x,1/2-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  10.3460(10)
_cell_length_b  9.796(2)
_cell_length_c  20.5970(10)
_cell_angle_alpha  90
_cell_angle_beta  100.805(8)
_cell_angle_gamma  90
_cell_volume  2050.5(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.2
_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  .66094(7)  .29673(8)  .59162(4)  .0462(2) Uani d . 1.00 . . P
  C1  .6933(2)  .2183(3)  .51410(10)
  .0389(7) Uani d . 1.00 . . C
  C2  .5587(3)  .2298(3)  .46730(10)
  .0485(8) Uani d . 1.00 . . C
  C3  .4512(3)  .1997(3)  .5066(2)  .0568(9) Uani d . 1.00 . . C
  C4  .4812(3)  .2888(3)  .5677(2)  .0592(9) Uani d . 1.00 . . C
  C5  .7094(3)  .1790(4)  .66250(10)
  .0608(10) Uani d . 1.00 . . C
  C6  .6601(5)  .2441(6)  .7210(2)  .120(2) Uani d . 1.00 . . C
  C7  .8565(4)  .1658(5)  .6803(2)  .0980(10)
  Uani d . 1.00 . . C
  C8  .6471(4)  .0393(4)  .6490(2)  .104(2) Uani d . 1.00 . . C
  B  .7180(4)  .4822(4)  .6071(2)  .0720(10)
  Uani d . 1.00 . . B
  H1  .6828  .5212  .6426  .0872 Uiso calc . 1.00 . . H
  H2  .8134  .4854  .6198  .0872 Uiso calc . 1.00 . . H
  H3  .6932  .5363  .5688  .0872 Uiso calc . 1.00 . . H
  H4  .7184  .1114  .5239  .0564 Uiso calc . 1.00 . . H
  H5  .5532  .1667  .4315  .0592 Uiso calc . 1.00 . . H
  H6  .5469  .3200  .4495  .0592 Uiso calc . 1.00 . . H
  H7  .4534  .1048  .5184  .0680 Uiso calc . 1.00 . . H
  H8  .3667  .2199  .4811  .0680 Uiso calc . 1.00 . . H
  H9  .4456  .3778  .5587  .0721 Uiso calc . 1.00 . . H
  H10  .4442  .2499  .6029  .0721 Uiso calc . 1.00 . . H
  H11  .5539  .0448  .6364  .1239 Uiso calc . 1.00 . . H
  H12  .6791  -.0043  .6119  .1239 Uiso calc . 1.00 . . H
  H13  .6691  -.0203  .6858  .1239 Uiso calc . 1.00 . . H
  H14  .5648  .2570  .7100  .1503 Uiso calc . 1.00 . . H
  H15  .6971  .3342  .7303  .1503 Uiso calc . 1.00 . . H
  H16  .6792  .1910  .7595  .1503 Uiso calc . 1.00 . . H
  H17  .8969  .2515  .6891  .1203 Uiso calc . 1.00 . . H
  H18  .8892  .1236  .6442  .1203 Uiso calc . 1.00 . . H
  H19  .8803  .1079  .7181  .1203 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  .0395(4)  .0523(4)  .0485(4)  -.0033(4)  .0127(3)  -.0061(4)
  C1  .0330(10)
  .0390(10)
  .0450(10)
  -.0010(10)
  .0080(10)
  -.0020(10)
  C2  .0360(10)
  .057(2)  .052(2)  -.0040(10)
  .0070(10)
  -.0070(10)
  C3  .0320(10)
  .068(2)  .070(2)  -.0030(10)
  .0100(10)
  -.004(2)
  C4  .0380(10)
  .075(2)  .068(2)  .005(2)  .0200(10)
  -.003(2)
  C5  .055(2)  .081(2)  .046(2)  -.009(2)  .0070(10)
  .007(2)
  C6  .137(4)  .173(5)  .059(2)  .004(4)  .043(3)  .008(3)
  C7  .063(2)  .152(4)  .072(2)  -.008(2)  -.006(2)  .045(3)
  C8  .110(3)  .094(3)  .094(3)  -.032(3)  -.016(3)  .042(3)
  B  .072(3)  .055(2)  .094(3)  -.006(2)  .027(2)  -.022(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 . . 1.859(3) yes
  P C4 . . 1.834(3) yes
  P C5 . . 1.854(3) yes
  P B . . 1.919(4) yes
  C1 C1 . 7_656 1.534(4) yes
  C1 C2 . . 1.542(4) no
  C2 C3 . . 1.522(4) no
  C3 C4 . . 1.516(4) no
  C5 C6 . . 1.534(5) no
  C5 C7 . . 1.503(5) no
  C5 C8 . . 1.515(5) no