data_2202070
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o485
_journal_page_last  o487
_publ_section_title
;
(RS)-Phenylsuccinic acid
;
loop_
_publ_author_name
  'Andreas Fischer'
  'Veronica M. Profir'
_chemical_formula_moiety  'C10 H10 O4'
_chemical_formula_sum  'C10 H10 O4'
_chemical_formula_iupac  'C10 H10 O4'
_chemical_formula_weight  194.186
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  '+X,+Y,+Z'
  '-X,-Y,-Z'
_cell_length_a  5.428(12)
_cell_length_b  10.368(6)
_cell_length_c  17.625(9)
_cell_angle_alpha  102.82(5)
_cell_angle_beta  94.10(14)
_cell_angle_gamma  100.50(9)
_cell_volume  944.(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  100
_exptl_crystal_density_diffrn  1.366
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
  C1 0.9239(5) 0.5664(3) 0.40993(15) 0.0185(6) Uani d . 1 . . C
  C2 0.8656(4) 0.6240(3) 0.34009(14) 0.0191(6) Uani d . 1 . . C
  C3 0.6931(5) 0.7255(3) 0.36170(14) 0.0212(6) Uani d . 1 . . C
  C4 0.8243(5) 0.8446(3) 0.42450(15) 0.0197(6) Uani d . 1 . . C
  C5 0.7569(4) 0.5110(3) 0.26821(14) 0.0195(6) Uani d . 1 . . C
  C6 0.8921(5) 0.4912(3) 0.20376(15) 0.0228(6) Uani d . 1 . . C
  C7 0.7971(5) 0.3881(3) 0.13808(15) 0.0273(6) Uani d . 1 . . C
  C8 0.5674(5) 0.3039(3) 0.13622(15) 0.0266(6) Uani d . 1 . . C
  C9 0.4297(5) 0.3227(3) 0.20025(16) 0.0262(6) Uani d . 1 . . C
  C10 0.5238(5) 0.4258(3) 0.26592(15) 0.0229(6) Uani d . 1 . . C
  C11 0.9419(5) 0.9179(3) 0.08494(15) 0.0218(6) Uani d . 1 . . C
  C12 0.8988(5) 0.8579(3) 0.15487(15) 0.0219(6) Uani d . 1 . . C
  C13 0.6222(5) 0.7821(3) 0.14725(15) 0.0234(6) Uani d . 1 . . C
  C14 0.5678(5) 0.6596(3) 0.08050(15) 0.0229(6) Uani d . 1 . . C
  C15 0.9685(4) 0.9705(3) 0.22895(14) 0.0196(6) Uani d . 1 . . C
  C16 0.8325(5) 1.0741(3) 0.24376(16) 0.0257(6) Uani d . 1 . . C
  C17 0.9015(5) 1.1779(3) 0.31043(17) 0.0297(7) Uani d . 1 . . C
  C18 1.1056(5) 1.1794(3) 0.36340(16) 0.0273(6) Uani d . 1 . . C
  C19 1.2413(5) 1.0762(3) 0.34896(15) 0.0275(6) Uani d . 1 . . C
  C20 1.1724(5) 0.9727(3) 0.28243(15) 0.0238(6) Uani d . 1 . . C
  O1 1.1525(3) 0.53905(19) 0.41591(10) 0.0232(4) Uani d . 1 . . O
  O2 0.7673(3) 0.54591(18) 0.45501(10) 0.0226(4) Uani d . 1 . . O
  O3 0.6901(3) 0.93933(19) 0.44148(11) 0.0281(5) Uani d . 1 . . O
  O4 1.0372(3) 0.85106(18) 0.45636(11) 0.0251(4) Uani d . 1 . . O
  O5 0.3420(3) 0.5859(2) 0.07813(11) 0.0302(5) Uani d . 1 . . O
  O6 0.7207(3) 0.63323(19) 0.03416(11) 0.0272(5) Uani d . 1 . . O
  O7 1.1799(3) 0.9357(2) 0.07038(11) 0.0278(5) Uani d . 1 . . O
  O8 0.7717(3) 0.9502(2) 0.04812(11) 0.0257(5) Uani d . 1 . . O
  H2 1.0152 0.6602 0.3215 0.023 Uiso d R 1 . . H
  H3A 0.6318 0.7525 0.3125 0.025 Uiso d R 1 . . H
  H3B 0.5500 0.6873 0.3797 0.025 Uiso d R 1 . . H
  H6 1.0381 0.5427 0.2027 0.027 Uiso d R 1 . . H
  H7 0.9080 0.3821 0.0972 0.033 Uiso d R 1 . . H
  H8 0.5058 0.2285 0.0898 0.032 Uiso d R 1 . . H
  H9 0.2714 0.2544 0.2023 0.031 Uiso d R 1 . . H
  H10 0.4307 0.4323 0.3135 0.027 Uiso d R 1 . . H
  H12 1.0270 0.7990 0.1693 0.026 Uiso d R 1 . . H
  H13A 0.6104 0.7364 0.1950 0.028 Uiso d R 1 . . H
  H13B 0.5021 0.8480 0.1322 0.028 Uiso d R 1 . . H
  H16 0.6803 1.0775 0.2098 0.031 Uiso d R 1 . . H
  H17 0.7923 1.2411 0.3154 0.036 Uiso d R 1 . . H
  H18 1.1609 1.2651 0.4128 0.033 Uiso d R 1 . . H
  H19 1.3787 1.0680 0.3898 0.033 Uiso d R 1 . . H
  H20 1.2543 0.9000 0.2751 0.029 Uiso d R 1 . . H
  H1O 1.1953 0.5008 0.4633 0.028 Uiso d R 1 . . H
  H3O 0.7834 1.0230 0.4772 0.034 Uiso d R 1 . . H
  H5O 0.3170 0.5074 0.0449 0.036 Uiso d R 1 . . H
  H7O 1.2067 0.9860 0.0291 0.033 Uiso d 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
  C1 0.0208(14) 0.0146(14) 0.0167(13) 0.0002(10) -0.0019(10) 0.0010(10)
  C2 0.0198(13) 0.0221(14) 0.0156(13) 0.0026(10) 0.0017(10) 0.0064(10)
  C3 0.0244(14) 0.0236(15) 0.0163(13) 0.0055(11) -0.0008(10) 0.0069(11)
  C4 0.0242(15) 0.0189(14) 0.0178(13) 0.0039(11) 0.0026(10) 0.0087(11)
  C5 0.0219(14) 0.0193(14) 0.0179(13) 0.0037(11) -0.0011(10) 0.0073(11)
  C6 0.0233(14) 0.0246(15) 0.0212(14) 0.0026(11) 0.0006(10) 0.0092(11)
  C7 0.0337(16) 0.0315(17) 0.0185(14) 0.0098(13) 0.0054(11) 0.0064(12)
  C8 0.0354(16) 0.0258(16) 0.0175(14) 0.0100(12) -0.0034(11) 0.0019(11)
  C9 0.0267(15) 0.0253(16) 0.0263(15) 0.0046(11) -0.0012(11) 0.0075(12)
  C10 0.0258(15) 0.0240(15) 0.0201(14) 0.0066(11) 0.0031(10) 0.0067(11)
  C11 0.0221(15) 0.0234(15) 0.0190(14) 0.0012(11) 0.0020(10) 0.0060(11)
  C12 0.0235(14) 0.0245(15) 0.0199(14) 0.0056(11) 0.0016(10) 0.0098(11)
  C13 0.0252(15) 0.0270(16) 0.0195(14) 0.0033(11) 0.0028(10) 0.0103(12)
  C14 0.0239(15) 0.0292(16) 0.0171(14) 0.0037(12) -0.0020(11) 0.0111(12)
  C15 0.0222(14) 0.0214(14) 0.0171(13) 0.0030(11) 0.0037(10) 0.0095(11)
  C16 0.0251(15) 0.0253(16) 0.0288(16) 0.0058(12) 0.0012(11) 0.0108(12)
  C17 0.0324(16) 0.0264(16) 0.0343(17) 0.0098(12) 0.0072(12) 0.0116(13)
  C18 0.0355(16) 0.0215(15) 0.0239(15) 0.0024(12) 0.0055(12) 0.0059(12)
  C19 0.0295(16) 0.0325(17) 0.0202(14) 0.0030(12) -0.0008(11) 0.0093(12)
  C20 0.0247(14) 0.0282(16) 0.0217(14) 0.0092(11) 0.0036(11) 0.0097(12)
  O1 0.0220(10) 0.0305(11) 0.0210(10) 0.0096(8) 0.0023(7) 0.0113(8)
  O2 0.0210(10) 0.0298(11) 0.0190(10) 0.0050(8) 0.0023(7) 0.0100(8)
  O3 0.0276(10) 0.0211(11) 0.0313(11) 0.0065(8) -0.0050(8) -0.0010(8)
  O4 0.0251(10) 0.0237(11) 0.0255(11) 0.0055(8) -0.0034(8) 0.0049(8)
  O5 0.0268(11) 0.0263(11) 0.0318(12) -0.0022(8) 0.0060(8) 0.0007(9)
  O6 0.0253(10) 0.0307(11) 0.0231(11) 0.0006(8) 0.0062(8) 0.0042(8)
  O7 0.0206(10) 0.0418(13) 0.0276(11) 0.0065(8) 0.0048(8) 0.0213(9)
  O8 0.0223(10) 0.0368(12) 0.0230(10) 0.0062(8) 0.0033(8) 0.0172(9)
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
  C1 O2 . 1.226(4) n
  C1 O1 . 1.325(4) n
  C1 C2 . 1.521(4) n
  C2 C5 . 1.520(4) n
  C2 C3 . 1.536(4) n
  C3 C4 . 1.490(4) n
  C4 O4 . 1.232(4) n
  C4 O3 . 1.321(3) n
  C5 C6 . 1.393(4) n
  C5 C10 . 1.397(4) n
  C6 C7 . 1.383(4) n
  C7 C8 . 1.379(5) n
  C8 C9 . 1.395(4) n
  C9 C10 . 1.382(4) n
  C11 O8 . 1.229(4) n
  C11 O7 . 1.323(4) n
  C11 C12 . 1.513(4) n
  C12 C15 . 1.518(4) n
  C12 C13 . 1.544(5) n
  C13 C14 . 1.495(4) n
  C14 O6 . 1.229(4) n
  C14 O5 . 1.313(4) n
  C15 C20 . 1.395(4) n
  C15 C16 . 1.400(4) n
  C16 C17 . 1.381(4) n
  C17 C18 . 1.392(5) n
  C18 C19 . 1.394(4) n
  C19 C20 . 1.378(4) n
  C2 H2 . 0.9429 n
  C3 H3A . 1.0205 n
  C3 H3B . 0.9163 n
  C6 H6 . 0.8753 n
  C7 H7 . 0.9706 n
  C8 H8 . 0.9867 n
  C9 H9 . 1.0171 n
  C10 H10 . 1.0059 n
  C12 H12 . 1.0583 n
  C13 H13A . 1.0545 n
  C13 H13B . 1.0862 n
  C16 H16 . 0.9960 n
  C17 H17 . 0.9550 n
  C18 H18 . 1.0769 n
  C19 H19 . 1.0267 n
  C20 H20 . 0.9326 n
  O1 H1O . 1.0310 n
  O3 H3O . 0.9784 n
  O5 H5O . 0.8719 n
  O7 H7O . 0.9886 n