#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010430.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_2010430
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  253
_journal_page_last  256
_publ_section_title
;
(S)-1-Phenylethylammonium (S)-Mandelate-Mandelic Acid (1/2), C~8~H~12~N^+^.
C~8~H~7~O~3~^-^. 2C~8~H~8~O~3~
;
loop_
_publ_author_name
  'Lopez de Diego, Heidi'
_chemical_formula_sum  'C32 H35 N O9'
_chemical_formula_weight  577.61
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
_cell_length_a  9.7196(13)
_cell_length_b  9.848(2)
_cell_length_c  30.923(7)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  2959.8(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  122.0(5)
_exptl_crystal_density_diffrn  1.296
_refine_ls_R_factor_obs  0.0440
_refine_ls_wR_factor_obs  0.1298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  O(1A) -.1466(2) .0563(2) .02370(10)
  .0270(10)
  O(2A) -.1486(2) .2728(2) .04670(10)
  .0280(10)
  C(1A) -.2034(2) .1502(2) .04180(10)
  .0240(10)
  C(2A) -.3450(2) .1402(2) .06200(10)
  .0230(10)
  O(3A) -.4008(2) .01500(10)
  .04630(10)
  .0240(10)
  C(3A) -.3322(2) .1447(2) .11080(10)
  .0250(10)
  C(4A) -.4189(3) .2262(3) .13490(10)
  .0370(10)
  C(5A) -.4054(3) .2320(3) .17960(10)
  .0490(10)
  C(6A) -.3050(3) .1584(3) .20030(10)
  .0440(10)
  C(7A) -.2168(3) .0764(3) .17630(10)
  .0400(10)
  C(8A) -.2306(2) .0696(2) .13200(10)
  .0330(10)
  O(1B) .1187(2) .25020(10)
  .03240(10)
  .0250(10)
  O(2B) .3215(2) .2555(2) .06590(10)
  .0280(10)
  C(1B) .2074(2) .3111(2) .05250(10)
  .0220(10)
  C(2B) .1949(2) .4606(2) .06580(10)
  .0230(10)
  O(3B) .0816(2) .5226(2) .04510(10)
  .0280(10)
  C(3B) .1729(2) .4607(2) .11430(10)
  .0250(10)
  C(4B) .2804(2) .4927(2) .14220(10)
  .0320(10)
  C(5B) .2622(3) .4840(3) .18660(10)
  .0410(10)
  C(6B) .1379(3) .4444(3) .20340(10)
  .0410(10)
  C(7B) .0305(3) .4124(3) .17610(10)
  .0380(10)
  C(8B) .0467(2) .4205(2) .13160(10)
  .0300(10)
  O(1C) .2878(2) -.21660(10)
  .04580(10)
  .0260(10)
  O(2C) .3355(2) -.00090(10)
  .06240(10)
  .0260(10)
  C(1C) .2571(2) -.1038(2) .06150(10)
  .0220(10)
  C(2C) .1149(2) -.0887(2) .08240(10)
  .0240(10)
  O(3C) .0312(2) -.2023(2) .07190(10)
  .0290(10)
  C(3C) .1316(2) -.0735(2) .13110(10)
  .0240(10)
  C(4C) .1730(3) .0507(2) .14900(10)
  .0370(10)
  C(5C) .1944(3) .0651(3) .19280(10)
  .0430(10)
  C(6C) .1737(3) -.0442(3) .22030(10)
  .0370(10)
  C(7C) .1298(3) -.1672(2) .20340(10)
  .0340(10)
  C(8C) .1097(2) -.1821(2) .15900(10)
  .0290(10)
  N -.2442(2) -.2255(2) .04270(10)
  .0260(10)
  C(9) -.3353(4) -.4578(3) .05190(10)
  .0530(10)
  C(10) -.3548(2) -.3091(2) .06410(10)
  .0280(10)
  C(11) -.3548(2) -.2851(2) .11230(10)
  .0260(10)
  C(12) -.4685(2) -.2274(2) .13210(10)
  .0330(10)
  C(13) -.4729(3) -.2088(3) .17670(10)
  .0410(10)
  C(14) -.3614(3) -.2468(3) .20160(10)
  .0440(10)
  C(15) -.2470(3) -.3023(3) .18220(10)
  .0420(10)
  C(16) -.2428(2) -.3218(3) .13810(10)
  .0350(10)
  H(02A) -.055(4)  .266(3)  .0378(10) .043
  H(2A) -.4033(2) .2177(2) .05180(10)
  .028
  H(03A) -.479(3)  .016(3)  .0518(9) .037
  H(4A) -.4879(3) .2784(3) .12080(10)
  .045
  H(5A) -.4660(3) .2874(3) .19600(10)
  .058
  H(6A) -.2959(3) .1633(3) .23080(10)
  .052
  H(7A) -.1472(3) .0252(3) .19050(10)
  .048
  H(8A) -.1704(2) .0134(2) .11570(10)
  .040
  H(02B) .323(3)  .169(4)  .0619(9) .042
  H(2B) .2815(2) .5103(2) .05850(10)
  .028
  H(03B) .086(3)  .506(3)  .0197(10) .041
  H(4B) .3666(2) .5206(2) .13080(10)
  .039
  H(5B) .3362(3) .5055(3) .20550(10)
  .049
  H(6B) .1259(3) .4390(3) .23390(10)
  .049
  H(7B) -.0552(3) .3847(3) .18790(10)
  .046
  H(8B) -.0279(2) .3987(2) .11290(10)
  .036
  H(2C) .0702(2) -.0047(2) .07090(10)
  .029
  H(03C) .091(3)  -.264(3)  .0623(10) .043
  H(4C) .1865(3) .1267(2) .13050(10)
  .044
  H(5C) .2234(3) .1500(3) .20410(10)
  .051
  H(6C) .1894(3) -.0348(3) .25050(10)
  .045
  H(7C) .1134(3) -.2418(2) .22220(10)
  .040
  H(8C) .0808(2) -.2672(2) .14780(10)
  .035
  H(N1) -.234(3)  -.244(3)  .0141(9) .039
  H(N2) -.154(3)  -.234(3)  .0529(10) .039
  H(N3) -.266(3)  -.126(3)  .0428(9) .039
  H(91) -.353(3)  -.4695(5) .0209(2) .079
  H(92) -.3999(19) -.5138(4) .0685(6) .079
  H(93) -.2408(9) -.4855(7) .0585(7) .079
  H(10) -.4457(2) -.2787(2) .05240(10)
  .034
  H(12) -.5447(2) -.2001(2) .11500(10)
  .039
  H(13) -.5520(3) -.1703(3) .18890(10)
  .049
  H(14) -.3636(3) -.2346(3) .23210(10)
  .052
  H(15) -.1702(3) -.3275(3) .19940(10)
  .050
  H(16) -.1633(2) -.3606(3) .12520(10)
  .042
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
_geom_bond_publ_flag
  O(1A) C(1A) . . 1.213(3) yes
  O(2A) C(1A) . . 1.328(2) yes
  C(1A) C(2A) . . 1.514(3) yes
  C(2A) O(3A) . . 1.432(2) yes
  O(1B) C(1B) . . 1.219(2) yes
  O(2B) C(1B) . . 1.305(2) yes
  C(1B) C(2B) . . 1.533(3) yes
  C(2B) O(3B) . . 1.412(2) yes
  O(1C) C(1C) . . 1.248(2) yes
  O(2C) C(1C) . . 1.268(3) yes
  C(1C) C(2C) . . 1.534(3) yes
  C(2C) O(3C) . . 1.421(2) yes
  N C(10) . . 1.507(3) yes
  C(9) C(10) . . 1.523(3) yes
  C(10) C(11) . . 1.510(3) yes