#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200004.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_2200004
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2005
_journal_volume  61
_journal_page_first  o3625
_journal_page_last  o3627
_publ_section_title
;
<i>L</i>-Phenylalanine benzoic acid solvate
;
loop_
_publ_author_name
  'J. Suresh'
  'R. V. Krishnakumar'
  'S. Natarajan'
_chemical_formula_moiety  'C9 H11 N O2, C7 H6 O2'
_chemical_formula_sum  'C16 H17 N O4'
_chemical_formula_iupac  'C9 H11 N O2, C7 H6 O2'
_chemical_formula_weight  287.31
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  5.419(2)
_cell_length_b  7.438(2)
_cell_length_c  17.814(3)
_cell_angle_alpha  90.00
_cell_angle_beta  92.94(2)
_cell_angle_gamma  90.00
_cell_volume  717.1(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.331
_exptl_crystal_density_meas  1.32(2)
_diffrn_ambient_temperature  293(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
  O1 0.6823(7) 0.8790(7) 0.4908(2) 0.0445(11) Uani d . 1 . . O
  O2 0.3197(8) 0.8994(9) 0.5437(2) 0.0537(13) Uani d . 1 . . O
  O3 0.4874(8) 0.8877(7) 0.6784(2) 0.0473(12) Uani d . 1 . . O
  H3 0.4277 0.8892 0.6352 0.071 Uiso calc R 1 . . H
  O4 0.1611(10) 0.7170(8) 0.6975(2) 0.0633(15) Uani d . 1 . . O
  N1 0.1086(8) 1.0826(7) 0.4278(3) 0.0324(12) Uani d . 1 . . N
  H1A 0.0404 1.1182 0.3838 0.049 Uiso calc R 1 . . H
  H1B 0.1563 1.1783 0.4548 0.049 Uiso calc R 1 . . H
  H1C -0.0013 1.0201 0.4525 0.049 Uiso calc R 1 . . H
  C1 0.4567(10) 0.9131(8) 0.4900(3) 0.0337(13) Uani d . 1 . . C
  C2 0.3279(10) 0.9668(8) 0.4149(3) 0.0306(13) Uani d . 1 . . C
  H2 0.4443 1.0343 0.3853 0.037 Uiso calc R 1 . . H
  C3 0.2499(13) 0.7955(8) 0.3718(3) 0.0417(15) Uani d . 1 . . C
  H3A 0.3872 0.7117 0.3756 0.050 Uiso calc R 1 . . H
  H3B 0.1145 0.7412 0.3973 0.050 Uiso calc R 1 . . H
  C4 0.1717(10) 0.8143(7) 0.2909(3) 0.0326(13) Uani d . 1 . . C
  C5 0.3201(10) 0.9008(9) 0.2408(3) 0.0378(14) Uani d . 1 . . C
  H5 0.4666 0.9541 0.2589 0.045 Uiso calc R 1 . . H
  C6 0.2560(12) 0.9095(10) 0.1651(3) 0.0451(16) Uani d . 1 . . C
  H6 0.3593 0.9672 0.1326 0.054 Uiso calc R 1 . . H
  C7 0.0399(12) 0.8330(9) 0.1377(4) 0.0465(17) Uani d . 1 . . C
  H7 -0.0042 0.8387 0.0866 0.056 Uiso calc R 1 . . H
  C8 -0.1127(12) 0.7472(9) 0.1862(4) 0.0482(17) Uani d . 1 . . C
  H8 -0.2586 0.6935 0.1679 0.058 Uiso calc R 1 . . H
  C9 -0.0476(12) 0.7417(9) 0.2615(4) 0.0426(15) Uani d . 1 . . C
  H9 -0.1543 0.6874 0.2939 0.051 Uiso calc R 1 . . H
  C10 0.3386(11) 0.8041(9) 0.7214(3) 0.0374(14) Uani d . 1 . . C
  C11 0.4033(10) 0.8198(8) 0.8028(3) 0.0319(12) Uani d . 1 . . C
  C12 0.6119(10) 0.9067(9) 0.8312(3) 0.0394(14) Uani d . 1 . . C
  H12 0.7185 0.9609 0.7987 0.047 Uiso calc R 1 . . H
  C13 0.6627(13) 0.9134(11) 0.9075(4) 0.0506(17) Uani d . 1 . . C
  H13 0.8081 0.9671 0.9262 0.061 Uiso calc R 1 . . H
  C14 0.5020(14) 0.8419(11) 0.9563(3) 0.054(2) Uani d . 1 . . C
  H14 0.5351 0.8503 1.0079 0.064 Uiso calc R 1 . . H
  C15 0.2917(13) 0.7578(10) 0.9282(3) 0.0496(18) Uani d . 1 . . C
  H15 0.1817 0.7086 0.9610 0.060 Uiso calc R 1 . . H
  C16 0.2435(12) 0.7462(9) 0.8528(3) 0.0436(16) Uani d . 1 . . C
  H16 0.1011 0.6879 0.8344 0.052 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
  O1 0.038(2) 0.032(3) 0.063(3) 0.003(2) -0.0050(18) 0.015(2)
  O2 0.061(3) 0.061(3) 0.039(2) 0.009(3) 0.0002(19) 0.010(3)
  O3 0.063(3) 0.042(3) 0.036(2) -0.011(3) -0.003(2) 0.005(2)
  O4 0.082(4) 0.057(4) 0.049(3) -0.032(3) -0.015(2) 0.001(3)
  N1 0.040(3) 0.019(3) 0.037(3) 0.004(2) -0.005(2) -0.003(2)
  C1 0.043(3) 0.018(3) 0.040(3) -0.003(3) -0.002(2) 0.001(3)
  C2 0.037(3) 0.015(3) 0.040(3) 0.001(2) 0.004(2) -0.003(2)
  C3 0.065(4) 0.011(3) 0.049(3) -0.003(3) 0.003(3) -0.003(3)
  C4 0.044(3) 0.015(3) 0.039(3) 0.003(3) 0.004(2) -0.009(3)
  C5 0.039(3) 0.028(3) 0.046(3) -0.007(3) 0.003(2) -0.005(3)
  C6 0.060(4) 0.035(4) 0.041(3) 0.006(4) 0.008(3) -0.003(3)
  C7 0.060(4) 0.030(4) 0.048(4) 0.010(3) -0.012(3) -0.009(3)
  C8 0.042(4) 0.028(4) 0.074(5) 0.003(3) -0.010(3) -0.012(4)
  C9 0.052(4) 0.021(3) 0.055(4) -0.003(3) 0.010(3) -0.001(3)
  C10 0.041(3) 0.026(3) 0.044(3) 0.004(3) -0.001(3) -0.001(3)
  C11 0.037(3) 0.016(3) 0.042(3) 0.002(3) -0.001(2) 0.000(3)
  C12 0.046(3) 0.027(3) 0.046(3) -0.007(3) 0.003(3) 0.001(3)
  C13 0.060(4) 0.041(4) 0.050(4) 0.000(4) -0.009(3) -0.008(4)
  C14 0.075(4) 0.054(5) 0.031(3) 0.011(4) -0.006(3) -0.003(3)
  C15 0.061(4) 0.045(4) 0.043(4) 0.002(4) 0.010(3) 0.005(3)
  C16 0.049(4) 0.027(4) 0.054(4) -0.002(3) -0.002(3) 0.006(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
  O1 C1 . 1.248(7) y
  O2 C1 . 1.245(7) y
  O3 C10 . 1.298(7) y
  O3 H3 . 0.8200 ?
  O4 C10 . 1.218(7) y
  N1 C2 . 1.495(7) y
  N1 H1A . 0.8900 ?
  N1 H1B . 0.8900 ?
  N1 H1C . 0.8900 ?
  C1 C2 . 1.530(8) y
  C2 C3 . 1.535(8) y
  C2 H2 . 0.9800 ?
  C3 C4 . 1.489(9) y
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C4 C9 . 1.384(8) ?
  C4 C5 . 1.389(8) ?
  C5 C6 . 1.377(8) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.369(9) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.383(10) ?
  C7 H7 . 0.9300 ?
  C8 C9 . 1.369(9) ?
  C8 H8 . 0.9300 ?
  C9 H9 . 0.9300 ?
  C10 C11 . 1.479(8) y
  C11 C12 . 1.376(8) ?
  C11 C16 . 1.386(8) ?
  C12 C13 . 1.374(8) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.369(10) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.372(10) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.358(9) ?
  C15 H15 . 0.9300 ?
  C16 H16 . 0.9300 ?