#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008336.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_2008336
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  646
_journal_page_last  648
_publ_section_title
;
 3-Triphenylphosphoniopropionate dihydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Ng, Seik Weng'
_chemical_formula_moiety  'C~21~H~19~O~2~P. 2H~2~O'
_chemical_formula_sum  'C21 H23 O4 P'
_chemical_formula_weight  370.36
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.1250(7)
_cell_length_b  12.7690(10)
_cell_length_c  16.428(2)
_cell_angle_alpha  90.00
_cell_angle_beta  98.738(9)
_cell_angle_gamma  90.00
_cell_volume  1892.0(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.300
_diffrn_ambient_temperature  298(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
  P1 0.14770(10)
  0.55086(8) 0.74379(7) 0.0350(3) Uani d . 1 . . P
  O1 -0.2604(5) 0.4167(5) 0.5256(3) 0.114(2) Uani d . 1 . . O
  O2 -0.0398(5) 0.3561(3) 0.5165(2) 0.0810(10)
  Uani d . 1 . . O
  O3 -0.4120(10)
  0.5819(9) 0.5106(6) 0.242(4) Uani d . 1 . . O
  O4 0.2355(7) 0.2782(8) 0.5185(3) 0.195(4) Uani d . 1 . . O
  C1 0.3404(5) 0.5859(3) 0.7550(3) 0.0430(10)
  Uani d . 1 . . C
  C2 0.4138(6) 0.6112(4) 0.8333(4) 0.064(2) Uani d . 1 . . C
  C3 0.5578(6) 0.6470(5) 0.8412(5) 0.076(2) Uani d . 1 . . C
  C4 0.6264(6) 0.6567(4) 0.7739(5) 0.074(2) Uani d . 1 . . C
  C5 0.5562(6) 0.6331(5) 0.6980(5) 0.076(2) Uani d . 1 . . C
  C6 0.4110(5) 0.5973(4) 0.6875(4) 0.0570(10)
  Uani d . 1 . . C
  C7 0.1182(5) 0.4694(3) 0.8288(2) 0.0360(10)
  Uani d . 1 . . C
  C8 0.2243(6) 0.3932(4) 0.8553(3) 0.0520(10)
  Uani d . 1 . . C
  C9 0.2019(7) 0.3250(4) 0.9178(3) 0.064(2) Uani d . 1 . . C
  C10 0.0755(7) 0.3313(4) 0.9522(3) 0.063(2) Uani d . 1 . . C
  C11 -0.0314(6) 0.4062(4) 0.9255(3) 0.0590(10)
  Uani d . 1 . . C
  C12 -0.0102(5) 0.4748(4) 0.8640(3) 0.0460(10)
  Uani d . 1 . . C
  C13 0.0446(4) 0.6701(3) 0.7434(3) 0.0360(10)
  Uani d . 1 . . C
  C14 -0.0290(5) 0.7101(4) 0.6704(3) 0.0440(10)
  Uani d . 1 . . C
  C15 -0.1022(5) 0.8051(4) 0.6702(3) 0.0550(10)
  Uani d . 1 . . C
  C16 -0.0994(6) 0.8607(4) 0.7418(4) 0.0590(10)
  Uani d . 1 . . C
  C17 -0.0244(5) 0.8217(4) 0.8134(3) 0.0550(10)
  Uani d . 1 . . C
  C18 0.0468(5) 0.7273(4) 0.8156(3) 0.0470(10)
  Uani d . 1 . . C
  C20 -0.0706(5) 0.4467(4) 0.6382(3) 0.0510(10)
  Uani d . 1 . . C
  C19 0.0923(5) 0.4814(4) 0.6492(3) 0.0450(10)
  Uani d . 1 . . C
  C21 -0.1278(7) 0.4012(4) 0.5522(3) 0.061(2) Uani d . 1 . . C
  H3a -0.3701 0.5189 0.5396 0.050 Uiso d . 1 . . H
  H3b1 -0.4708 0.5569 0.4615 0.050 Uiso d P 0.50 . . H
  H3b2 -0.4790 0.6093 0.5467 0.050 Uiso d P 0.50 . . H
  H4a 0.1388 0.3020 0.5219 0.050 Uiso d . 1 . . H
  H4b 0.3032 0.3362 0.5063 0.050 Uiso d . 1 . . H
  H2 0.3665 0.6041 0.8793 0.096 Uiso calc R 1 . . H
  H3 0.6082 0.6647 0.8929 0.114 Uiso calc R 1 . . H
  H4 0.7240 0.6800 0.7803 0.110 Uiso calc R 1 . . H
  H5 0.6050 0.6408 0.6526 0.114 Uiso calc R 1 . . H
  H6 0.3619 0.5811 0.6352 0.085 Uiso calc R 1 . . H
  H8 0.3098 0.3882 0.8311 0.077 Uiso calc R 1 . . H
  H9 0.2731 0.2748 0.9363 0.096 Uiso calc R 1 . . H
  H10 0.0606 0.2850 0.9939 0.095 Uiso calc R 1 . . H
  H11 -0.1174 0.4098 0.9494 0.089 Uiso calc R 1 . . H
  H12 -0.0820 0.5248 0.8460 0.069 Uiso calc R 1 . . H
  H14 -0.0294 0.6734 0.6215 0.067 Uiso calc R 1 . . H
  H15 -0.1536 0.8314 0.6212 0.082 Uiso calc R 1 . . H
  H16 -0.1483 0.9246 0.7414 0.089 Uiso calc R 1 . . H
  H17 -0.0216 0.8600 0.8618 0.083 Uiso calc R 1 . . H
  H18 0.0966 0.7016 0.8651 0.070 Uiso calc R 1 . . H
  H19a 0.1073 0.5260 0.6034 0.068 Uiso calc R 1 . . H
  H19b 0.1547 0.4201 0.6480 0.068 Uiso calc R 1 . . H
  H20a -0.1315 0.5065 0.6478 0.076 Uiso calc R 1 . . H
  H20b -0.0822 0.3943 0.6794 0.076 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
  P1 0.0339(6) 0.0327(6) 0.0386(6) -0.0002(5) 0.0059(4) -0.0015(5)
  O1 0.065(3) 0.183(5) 0.087(3) -0.035(3) -0.010(2) -0.037(3)
  O2 0.118(4) 0.073(3) 0.058(2) -0.015(3) 0.031(2) -0.024(2)
  O3 0.240(10)
  0.270(10)
  0.220(10)
  0.038(9) 0.016(8) 0.003(8)
  O4 0.116(5) 0.360(10)
  0.094(4) 0.105(7) -0.026(4) -0.029(6)
  C1 0.034(2) 0.034(2) 0.060(3) 0.000(2) 0.007(2) 0.004(2)
  C2 0.042(3) 0.068(4) 0.082(4) -0.011(3) 0.008(3) -0.024(3)
  C3 0.047(3) 0.063(4) 0.115(5) -0.005(3) -0.001(3) -0.026(4)
  C4 0.040(3) 0.048(3) 0.132(6) 0.000(3) 0.009(4) 0.010(4)
  C5 0.046(3) 0.069(4) 0.118(6) 0.004(3) 0.029(4) 0.033(4)
  C6 0.045(3) 0.056(3) 0.073(4) 0.008(2) 0.018(3) 0.023(3)
  C7 0.038(2) 0.033(2) 0.036(2) -0.003(2) 0.003(2) -0.001(2)
  C8 0.056(3) 0.046(3) 0.053(3) 0.011(2) 0.009(2) 0.006(2)
  C9 0.083(4) 0.047(3) 0.059(3) 0.006(3) 0.001(3) 0.010(3)
  C10 0.089(4) 0.053(3) 0.047(3) -0.021(3) 0.007(3) 0.005(3)
  C11 0.058(3) 0.074(4) 0.047(3) -0.022(3) 0.012(3) 0.000(3)
  C12 0.042(3) 0.051(3) 0.045(3) -0.006(2) 0.006(2) 0.000(2)
  C13 0.027(2) 0.035(2) 0.044(2) -0.001(2) 0.003(2) 0.000(2)
  C14 0.040(3) 0.043(3) 0.048(3) -0.001(2) 0.002(2) 0.003(2)
  C15 0.047(3) 0.043(3) 0.070(3) 0.002(2) -0.005(3) 0.012(3)
  C16 0.046(3) 0.036(3) 0.096(4) 0.001(2) 0.010(3) 0.000(3)
  C17 0.049(3) 0.045(3) 0.073(4) 0.001(2) 0.013(3) -0.018(3)
  C18 0.045(3) 0.041(3) 0.051(3) 0.002(2) -0.001(2) -0.008(2)
  C19 0.056(3) 0.041(3) 0.040(3) 0.001(2) 0.012(2) -0.004(2)
  C20 0.059(3) 0.049(3) 0.045(3) -0.018(3) 0.007(2) -0.010(2)
  C21 0.076(4) 0.059(3) 0.047(3) -0.028(3) 0.012(3) -0.002(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
  P1 C1 . 1.796(4) yes
  P1 C7 . 1.794(4) yes
  P1 C13 . 1.789(4) yes
  P1 C19 . 1.795(4) yes
  O1 C21 . 1.239(7) yes
  O2 C21 . 1.210(7) yes
  C1 C6 . 1.372(7) no
  C1 C2 . 1.395(7) no
  C2 C3 . 1.379(7) no
  C3 C4 . 1.356(9) no
  C4 C5 . 1.347(9) no
  C5 C6 . 1.388(7) no
  C7 C12 . 1.385(6) no
  C7 C8 . 1.395(6) no
  C8 C9 . 1.386(7) no
  C9 C10 . 1.361(8) no
  C10 C11 . 1.388(8) no
  C11 C12 . 1.374(7) no
  C13 C14 . 1.381(6) no
  C13 C18 . 1.390(6) no
  C14 C15 . 1.385(6) no
  C15 C16 . 1.370(7) no
  C16 C17 . 1.363(7) no
  C17 C18 . 1.367(6) no
  C19 C20 . 1.535(6) no
  C20 C21 . 1.543(7) no
_cod_database_code 2008336