#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007274.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_2007274
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  676
_journal_page_last  679
_publ_section_title
;
 Key Intermediates in the Synthesis of 2,2'-Biphosphole
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_[local]_cod_cif_authors_sg_H-M  'C c'
loop_
_publ_author_name
  'Tissot, Olivier'
  'Gouygou, Maryse'
  'Daran, Jean-Claude'
  'Balavoine, Gilbert'
_chemical_formula_moiety  ' C12 H13 Br2 O P'
_chemical_formula_sum            'C12 H13 Br2 O P'
_[local]_cod_chemical_formula_sum_orig ' C12 H13 Br2 O P'
_chemical_formula_weight  364.02
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  14.135(2)
_cell_length_b  9.8840(10)
_cell_length_c  10.8770(10)
_cell_angle_alpha  90.010(10)
_cell_angle_beta  118.950(10)
_cell_angle_gamma  90.0040(10)
_cell_volume  1329.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.818
_refine_ls_R_factor_obs  .0309
_refine_ls_wR_factor_obs  .0727
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Br1  .11343(3)  .62428(5)  .21031(4)  .02823(12) Uani d . 1 . Br
  Br2  -.04509(4)  .73156(5)  .41469(5)  .03410(14) Uani d . 1 . Br
  P1  -.11207(8)  .53015(11)  .16511(11)  .0183(2) Uani d . 1 . P
  C1  -.0443(3)  .6185(4)  .0822(4)  .0178(8) Uani d . 1 . C
  H1  -.0599(3)  .5738(4)  -.0061(4)  .021 Uiso calc R 1 . H
  C4  -.1511(4)  .6877(5)  .2170(5)  .0226(9) Uani d . 1 . C
  H4  -.2241(4)  .6804(5)  .2052(5)  .027 Uiso calc R 1 . H
  C2  -.0924(3)  .7586(4)  .0534(4)  .0190(8) Uani d . 1 . C
  C3  -.1473(4)  .7936(5)  .1203(5)  .0244(10) Uani d . 1 . C
  O1  -.0529(3)  .4295(4)  .2756(4)  .0274(8) Uani d . 1 . O
  C111  -.2328(3)  .4609(4)  .0185(5)  .0202(9) Uani d . 1 . C
  C31  -.2044(5)  .9250(6)  .1081(6)  .0348(13) Uani d . 1 . C
  H31A  -.2370(5)  .9227(6)  .1676(6)  .042 Uiso calc R 1 . H
  H31B  -.2594(5)  .9382(6)  .0124(6)  .042 Uiso calc R 1 . H
  H31C  -.1533(5)  .9980(6)  .1364(6)  .042 Uiso calc R 1 . H
  C116  -.2525(4)  .3243(5)  .0230(5)  .0273(10) Uani d . 1 . C
  H116  -.2069(4)  .2738(5)  .1019(5)  .033 Uiso calc R 1 . H
  C21  -.0779(5)  .8434(5)  -.0500(5)  .0304(11) Uani d . 1 . C
  H21A  -.0353(5)  .7948(5)  -.0823(5)  .036 Uiso calc R 1 . H
  H21B  -.0417(5)  .9260(5)  -.0058(5)  .036 Uiso calc R 1 . H
  H21C  -.1473(5)  .8639(5)  -.1284(5)  .036 Uiso calc R 1 . H
  C112  -.3017(5)  .5342(6)  -.0998(6)  .046(2) Uani d . 1 . C
  H112  -.2900(5)  .6263(6)  -.1038(6)  .056 Uiso calc R 1 . H
  C115  -.3386(4)  .2622(5)  -.0878(6)  .0338(11) Uani d . 1 . C
  H115  -.3516(4)  .1706(5)  -.0830(6)  .041 Uiso calc R 1 . H
  C114  -.4062(4)  .3362(5)  -.2068(5)  .0294(10) Uani d . 1 . C
  H114  -.4637(4)  .2944(5)  -.2829(5)  .035 Uiso calc R 1 . H
  C113  -.3868(5)  .4726(6)  -.2106(6)  .049(2) Uani d . 1 . C
  H113  -.4321(5)  .5232(6)  -.2895(6)  .059 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  .0196(2)  .0310(2)  .0309(3)  .0022(2)  .0097(2)  .0000(2)
  Br2  .0492(3)  .0358(3)  .0196(2)  -.0081(3)  .0185(2)  -.0070(2)
  P1  .0199(5)  .0166(5)  .0155(5)  .0005(4)  .0063(4)  .0015(4)
  C1  .018(2)  .018(2)  .015(2)  .003(2)  .006(2)  -.002(2)
  C4  .024(2)  .023(2)  .024(3)  .000(2)  .014(2)  -.004(2)
  C2  .023(2)  .016(2)  .013(2)  .001(2)  .005(2)  .002(2)
  C3  .023(2)  .023(2)  .020(2)  .004(2)  .005(2)  -.002(2)
  O1  .030(2)  .023(2)  .023(2)  .0052(14)  .0082(15)  .0097(14)
  C111  .017(2)  .020(2)  .023(2)  -.001(2)  .009(2)  .000(2)
  C31  .041(3)  .025(3)  .032(3)  .014(2)  .013(2)  -.004(2)
  C116  .025(2)  .022(2)  .025(3)  -.004(2)  .004(2)  .007(2)
  C21  .047(3)  .025(2)  .017(2)  .001(2)  .013(2)  .001(2)
  C112  .042(3)  .026(3)  .032(3)  -.007(2)  -.013(2)  .013(2)
  C115  .034(3)  .026(2)  .034(3)  -.007(2)  .011(2)  -.001(2)
  C114  .024(2)  .035(3)  .023(3)  -.010(2)  .006(2)  -.006(2)
  C113  .034(3)  .044(3)  .033(3)  -.004(3)  -.012(2)  .017(3)
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 . 1.977(4) YES
  Br2 C4 . 1.984(5) YES
  P1 O1 . 1.470(3) YES
  P1 C111 . 1.813(5) YES
  P1 C1 . 1.825(4) YES
  P1 C4 . 1.830(5) YES
  C1 C2 . 1.508(6) YES
  C4 C3 . 1.502(7) YES
  C2 C3 . 1.341(6) YES