#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011250.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_2011250
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e357
_journal_page_last  e358
_publ_section_title  'Phenylphosphinic acid'
loop_
_publ_author_name
  'Robert A. Burrow'
  'David H. Farrar'
  'Alan J. Lough'
  "M\'arcia R. Siqueira"
  'Fatima Squizani'
_chemical_formula_moiety  'C6 H7 O2 P'
_chemical_formula_sum  'C6 H7 O2 P'
_chemical_formula_weight  142.09
_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, z+1/2'
  '-x+1/2, y+1/2, z+1/2'
  'x+1/2, -y+1/2, z'
_cell_length_a  7.6624(6)
_cell_length_b  5.5762(4)
_cell_length_c  15.2489(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  651.54(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.449
_diffrn_ambient_temperature  100(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
  P  .40757(8)  .43127(10)  .33664(5)  .0289(2) Uani d . 1 . . P
  H1  .521(4)  .619(5)  .3566(18)  .030(7) Uiso d . 1 . . H
  H2  .155(5)  .443(5)  .371(2)  .042(9) Uiso d . 1 . . H
  O1  .4629(3)  .1792(3)  .35461(12)  .0371(5) Uani d . 1 . . O
  O2  .2477(3)  .5225(3)  .38994(12)  .0359(5) Uani d . 1 . . O
  C11  .3604(3)  .4705(4)  .22256(17)  .0242(5) Uani d . 1 . . C
  C12  .2722(4)  .6752(5)  .19354(16)  .0297(6) Uani d . 1 . . C
  H12  .2412  .7978  .2339  .036 Uiso calc R 1 . . H
  C13  .2302(4)  .6980(5)  .10532(17)  .0311(6) Uani d . 1 . . C
  H13  .1700  .8366  .0855  .037 Uiso calc R 1 . . H
  C14  .2756(3)  .5199(4)  .04580(17)  .0288(6) Uani d . 1 . . C
  H14  .2444  .5350  -.0142  .035 Uiso calc R 1 . . H
  C15  .3674(4)  .3184(4)  .07481(16)  .0271(5) Uani d . 1 . . C
  H15  .4003  .1975  .0342  .033 Uiso calc R 1 . . H
  C16  .4105(3)  .2942(4)  .16248(16)  .0253(5) Uani d . 1 . . C
  H16  .4741  .1579  .1818  .030 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
  P  .0306(3)  .0366(3)  .0195(3)  -.0083(2)  .0000(3)  -.0005(3)
  O1  .0346(10)  .0449(10)  .0316(12)  -.0015(8)  .0014(8)  .0103(8)
  O2  .0404(12)  .0431(11)  .0243(11)  -.0074(9)  .0034(8)  -.0084(8)
  C11  .0255(13)  .0271(11)  .0200(10)  -.0046(9)  .0027(10)  .0009(10)
  C12  .0324(15)  .0278(12)  .0290(14)  -.0016(10)  .0064(10)  -.0038(11)
  C13  .0291(15)  .0293(13)  .0348(15)  .0040(11)  -.0004(11)  .0071(11)
  C14  .0275(14)  .0362(14)  .0226(13)  -.0031(11)  -.0015(10)  .0050(10)
  C15  .0296(14)  .0282(12)  .0237(12)  -.0009(11)  .0011(10)  -.0045(10)
  C16  .0255(13)  .0223(11)  .0281(13)  -.0011(9)  -.0011(10)  .0003(10)
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
  P O1 . 1.4933(19) y
  P O2 . 1.556(2) y
  P C11 . 1.790(3) n
  P H1 . 1.40(3) y
  O2 H2 .  .88(4) y
  C11 C16 . 1.398(4) n
  C11 C12 . 1.398(4) n
  C12 C13 . 1.389(4) n
  C12 H12 .  .9500 n
  C13 C14 . 1.390(4) n
  C13 H13 .  .9500 n
  C14 C15 . 1.397(4) n
  C14 H14 .  .9500 n
  C15 C16 . 1.384(4) n
  C15 H15 .  .9500 n
  C16 H16 .  .9500 n
_cod_database_code 2011250