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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2300102.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_2300102
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2002
_journal_volume  35
_journal_page_first  212
_journal_page_last  219
_publ_section_title
;
Ab initio structure determination
of TriPhenyl Phosphite by powder synchrotron X-ray diffraction
;
loop_
_publ_author_name
  'Hernandez, Olivier'
  'H\'edoux, Alain'
  'Lefebvre, Jacques'
  'Guinet, Yannick'
  'Descamps, Marc'
  'Papoular, Robert'
  'Masson, Olivier'
_chemical_formula_moiety  'C18 H15 O3 P1'
_chemical_formula_sum  'C18 H15 O3 P1'
_chemical_formula_structural  'P1 (C6 H5 O1)3'
_chemical_formula_iupac  'C18 H15 O3 P1'
_chemical_formula_weight  310.27
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'R -3'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 -y,x-y,z
  3 -x+y,-x,z
  4 -x,-y,-z
  5 y,-x+y,-z
  6 x-y,x,-z
  7 2/3+x,1/3+y,1/3+z
  8 2/3-y,1/3+x-y,1/3+z
  9 2/3-x+y,1/3-x,1/3+z
  10 2/3-x,1/3-y,1/3-z
  11 2/3+y,1/3-x+y,1/3-z
  12 2/3+x-y,1/3+x,1/3-z
  13 1/3+x,2/3+y,2/3+z
  14 1/3-y,2/3+x-y,2/3+z
  15 1/3-x+y,2/3-x,2/3+z
  16 1/3-x,2/3-y,2/3-z
  17 1/3+y,2/3-x+y,2/3-z
  18 1/3+x-y,2/3+x,2/3-z
_cell_length_a  37.7660(10)
_cell_length_b  37.7660(10)
_cell_length_c  5.7286(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  7075.7(4)
_cell_formula_units_Z  18
_cell_measurement_temperature  110.0(10)
_exptl_crystal_density_diffrn  1.3107
_diffrn_ambient_temperature  110
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_occupancy
_atom_site_type_symbol
  P 0.23853(15) 0.07191(17) 0.0648(8) 0.029(3) Uani 1 P
  O3 0.19150(18) 0.0520(2) 0.1450(15) 0.030(4) Uiso 1 O
  O1 0.2558(3) 0.1203(2) 0.0715(16) 0.043(4) Uiso 1 O
  O2 0.2521(2) 0.0641(3) 0.3153(11) 0.027(4) Uiso 1 O
  C11 0.24871(12) 0.14104(11) 0.2530(8) 0.011(2) Uiso 1 C
  C12 0.21488(12) 0.14655(11) 0.2382(8) 0.011(2) Uiso 1 C
  C13 0.20707(12) 0.16697(11) 0.4162(8) 0.011(2) Uiso 1 C
  C14 0.23309(12) 0.18176(11) 0.6088(8) 0.011(2) Uiso 1 C
  C15 0.26682(12) 0.17625(11) 0.6236(8) 0.011(2) Uiso 1 C
  C16 0.27463(12) 0.15584(11) 0.4457(8) 0.011(2) Uiso 1 C
  H12 0.19624(12) 0.13588(11) 0.1002(8) 0.052(11) Uiso 1 H
  H13 0.18288(12) 0.17098(11) 0.4057(8) 0.052(11) Uiso 1 H
  H14 0.22754(12) 0.19637(11) 0.7367(8) 0.052(11) Uiso 1 H
  H15 0.28542(12) 0.18694(11) 0.7618(8) 0.052(11) Uiso 1 H
  H16 0.29881(12) 0.15181(11) 0.4564(8) 0.052(11) Uiso 1 H
  C21 0.28958(16) 0.06614(9) 0.3528(8) 0.010(2) Uiso 1 C
  C22 0.32218(16) 0.08403(9) 0.1962(8) 0.010(2) Uiso 1 C
  C23 0.35729(16) 0.08131(9) 0.2360(8) 0.010(2) Uiso 1 C
  C24 0.35961(16) 0.06081(9) 0.4323(8) 0.010(2) Uiso 1 C
  C25 0.32701(16) 0.04293(9) 0.5890(8) 0.010(2) Uiso 1 C
  C26 0.29200(16) 0.04564(9) 0.5492(8) 0.010(2) Uiso 1 C
  H22 0.32038(16) 0.09877(9) 0.0558(8) 0.052(11) Uiso 1 H
  H23 0.38072(16) 0.09401(9) 0.1240(8) 0.052(11) Uiso 1 H
  H24 0.38474(16) 0.05894(9) 0.4609(8) 0.052(11) Uiso 1 H
  H25 0.32874(16) 0.02818(9) 0.7297(8) 0.052(11) Uiso 1 H
  H26 0.26862(16) 0.03289(9) 0.6615(8) 0.052(11) Uiso 1 H
  C31 0.16122(10) 0.04118(13) -0.0293(7) 0.013(2) Uiso 1 C
  C32 0.12334(10) 0.00751(13) 0.0257(7) 0.013(2) Uiso 1 C
  C33 0.09050(10) -0.00500(13) -0.1271(7) 0.013(2) Uiso 1 C
  C34 0.09545(10) 0.01626(13) -0.3348(7) 0.013(2) Uiso 1 C
  C35 0.13333(10) 0.05003(13) -0.3898(7) 0.013(2) Uiso 1 C
  C36 0.16627(10) 0.06244(13) -0.2371(7) 0.013(2) Uiso 1 C
  H32 0.11971(10) -0.00768(13) 0.1749(7) 0.052(11) Uiso 1 H
  H33 0.06339(10) -0.02924(13) -0.0878(7) 0.052(11) Uiso 1 H
  H34 0.07185(10) 0.00729(13) -0.4442(7) 0.052(11) Uiso 1 H
  H35 0.13688(10) 0.06532(13) -0.5385(7) 0.052(11) Uiso 1 H
  H36 0.19347(10) 0.08656(13) -0.2765(7) 0.052(11) Uiso 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
_atom_site_aniso_type_symbol
  P 0.023(4) 0.047(5) 0.027(3) 0.026(4) 0.011(3) 0.009(4) P
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
  O3 P . . 1.611(8)
  O3 O1 . . 2.542(9)
  O3 O2 . . 2.315(13)
  O3 C11 . . 3.015(8)
  O3 C12 . . 3.265(10)
  O3 C14 . 5_556 3.990(11)
  O3 C16 . . 3.986(7)
  O3 C21 . . 3.667(10)
  O3 C31 . . 1.416(8)
  O3 C32 . . 2.365(6)
  O3 C33 . . 3.661(7)
  O3 C35 . . 3.748(9)
  O3 C35 . 1_556 3.431(9)
  O3 C36 . . 2.496(10)
  O3 C36 . 1_556 3.738(10)
  O1 P . . 1.605(9)
  O1 O3 . . 2.542(9)
  O1 O2 . . 2.487(14)
  O1 C11 . . 1.406(11)
  O1 C12 . . 2.411(13)
  O1 C13 . . 3.692(12)
  O1 C14 . 1_554 3.891(11)
  O1 C15 . 1_554 3.216(10)
  O1 C15 . . 3.709(10)
  O1 C16 . 1_554 3.769(10)
  O1 C16 . . 2.439(10)
  O1 C21 . . 3.319(12)
  O1 C22 . . 3.479(13)
  O1 C31 . . 3.369(8)
  O1 C36 . . 3.456(9)
  O2 P . . 1.601(10)
  O2 O3 . . 2.315(13)
  O2 O1 . . 2.487(14)
  O2 C11 . . 2.995(14)
  O2 C13 . 5_556 3.941(9)
  O2 C14 . 5_556 3.829(11)
  O2 C16 . . 3.216(12)
  O2 C21 . . 1.394(13)
  O2 C22 . . 2.457(12)
  O2 C23 . . 3.717(13)
  O2 C25 . . 3.654(13)
  O2 C26 . . 2.365(13)
  O2 C31 . . 3.669(10)