#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003186.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_2003186
_journal_name_full     'Acta Crystallographica'
_journal_volume    	C51
_journal_year         	1995
_journal_page_first    	253
_journal_page_last    	256
loop_
_publ_author_name
'Heidi Lopez de Diego'
_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~
;
_chemical_formula_sum    	'C32 H35 N O9'
_chemical_formula_weight    	577.61
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'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_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
_exptl_crystal_density_diffrn    	1.296
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.5418
_cell_measurement_reflns_used    	20
_cell_measurement_theta_min    	27.98
_cell_measurement_theta_max    	36.28
_exptl_absorpt_coefficient_mu    	0.785
_cell_measurement_temperature    	122.0(5)
_exptl_crystal_description    	'needle'
_exptl_crystal_size_max    	0.25
_exptl_crystal_size_mid    	0.07
_exptl_crystal_size_min    	0.04
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
loop_
_publ_author_name
'Raffaella Puliti'
'Carlo Andrea Mattia'
_chemical_formula_moiety    	'C7 H13 N3 O3'
_chemical_formula_sum    	'C7 H13 N3 O3'
_chemical_formula_weight    	187.20
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,y+1/2,-z'
_symmetry_space_group_name_H-M    	'P 1 21 1'
_cell_length_a    	8.189(3)
_cell_length_b    	5.047(1)
_cell_length_c    	11.305(5)
_cell_angle_alpha    	90.
_cell_angle_beta    	96.12(2)
_cell_angle_gamma    	90.
_cell_volume    	464.6(5)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.338
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.54056
_cell_measurement_reflns_used    	24
_cell_measurement_theta_min    	22
_cell_measurement_theta_max    	25
_exptl_absorpt_coefficient_mu    	0.850
_cell_measurement_temperature    	293
_exptl_crystal_description    	'flattened prism'
_exptl_crystal_size_max    	0.45
_exptl_crystal_size_mid    	0.18
_exptl_crystal_size_min    	0.06
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_refine_ls_shift/esd_max    	0.03
_refine_diff_density_max    	0.18
_refine_diff_density_min    	-0.16
_refine_ls_extinction_method    	'Stout & Jensen (1968)'
_refine_ls_extinction_coef    	8.4E-6(6)
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    O1 .3673(2) .500 .1356(1) 3.14(3)
    O2 .3386(2) .2696(3) .4089(1) 3.87(3)
    O3 .1341(2) .5044(5) -.1293(1) 4.36(3)
    N1 .3253(2) .2026(4) -.0737(1) 2.67(3)
    N2 .1345(2) .3366(4) .1948(1) 2.38(3)
    N3 .3450(2) .7113(4) .4322(2) 3.10(3)
    C1 .2417(2) .1273(4) .0274(2) 2.60(4)
    C2 .2535(2) .3410(4) .1225(2) 2.26(3)
    C3 .1328(2) .5251(4) .2911(2) 2.33(3)
    C4 .2842(2) .4910(5) .3814(2) 2.42(3)
    C5 .2633(2) .3959(5) -.1458(2) 2.80(4)
    C6 .3601(3) .4697(6) -.2465(2) 3.92(5)
    C7 -.0208(3) .4800(7) .3529(2) 3.83(5)
    H1 .433(3) .129(6) -.082(2) 2.67
    H2 .038(3) .245(7) .176(2) 2.38
    H3 .305(3) .869(7) .405(2) 3.10
    H4 .437(3) .716(7) .488(2) 3.10
    H5 .295(3) -.020(7) .063(2) 2.60
    H6 .115(3) .099(6) -.003(2) 2.60
    H7 .135(3) .696(6) .262(2) 2.33
    H8 .285(3) .451(7) -.322(2) 3.92
    H9 .446(3) .345(7) -.259(2) 3.92
    H10 .404(3) .636(7) -.233(3) 3.92
    H11 -.124(3) .488(8) .296(2) 3.83
    H12 -.042(3) .602(7) .412(3) 3.83
    H13 -.013(3) .298(8) .393(2) 3.83