data_2200884
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o279
_journal_page_last  o281
_publ_section_title
;
DL-valinium trichloroacetate at 123 K
;
loop_
_publ_author_name
  'Rajagopal, K.'
  'Krishnakumar, R. V.'
  'Subha Nandhini, M.'
  'Mostad, A.'
  'Natarajan, S.'
_chemical_name_common  'DL-valinium trichloroacetate'
_chemical_formula_moiety  'C5 H12 N O2 1+, C2 Cl3 O2 1-'
_chemical_formula_sum  'C7 H12 Cl3 N O4'
_chemical_formula_iupac  'C5 H12 N O2 1+, C2 Cl3 O2 1-'
_chemical_formula_weight  280.53
_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  7.2380(14)
_cell_length_b  8.4150(17)
_cell_length_c  10.303(2)
_cell_angle_alpha  106.50(3)
_cell_angle_beta  97.50(3)
_cell_angle_gamma  95.80(3)
_cell_volume  590.2(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  123(2)
_exptl_crystal_density_diffrn  1.578
_exptl_crystal_density_meas  1.60
_diffrn_ambient_temperature  123(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
  Cl1  .30543(4)  .87106(4)  .82868(4)  .03004(9) Uani d . 1 . . Cl
  Cl2  .55245(5) 1.08232(6)  .73112(7)  .05368(15) Uani d . 1 . . Cl
  Cl3  .47752(6)  .72657(7)  .59258(4)  .05099(13) Uani d . 1 . . Cl
  O1  .40290(13)  .45980(12)  .79978(11)  .0270(2) Uani d . 1 . . O
  O2  .23758(14)  .54991(11)  .97001(10)  .02560(19) Uani d . 1 . . O
  O3  .65035(13)  .72929(12)  .89273(11)  .0263(2) Uani d . 1 . . O
  O4  .83858(13)  .92835(12)  .85109(12)  .0294(2) Uani d . 1 . . O
  N  .03102(15)  .24810(14)  .91265(12)  .0222(2) Uani d . 1 . . N
  C1  .26405(16)  .44550(15)  .86814(13)  .0207(2) Uani d . 1 . . C
  C2  .13296(17)  .28081(15)  .80351(13)  .0214(2) Uani d . 1 . . C
  C3  -.00515(18)  .28336(17)  .67831(14)  .0261(2) Uani d . 1 . . C
  C4  .0915(3)  .2638(3)  .55220(18)  .0449(4) Uani d . 1 . . C
  C5  -.1044(2)  .4382(2)  .70797(17)  .0352(3) Uani d . 1 . . C
  C6  .68459(17)  .84578(14)  .84195(13)  .0202(2) Uani d . 1 . . C
  C7  .51198(17)  .88333(16)  .75411(14)  .0241(2) Uani d . 1 . . C
  H10  .475(4)  .559(3)  .835(3)  .056(7) Uiso d . 1 . . H
  H1N  .116(3)  .251(2)  .984(2)  .035(5) Uiso d . 1 . . H
  H2N  -.033(3)  .153(3)  .885(2)  .032(5) Uiso d . 1 . . H
  H3N  -.042(3)  .328(2)  .9425(19)  .030(5) Uiso d . 1 . . H
  H2  .206(3)  .192(2)  .7769(18)  .023(4) Uiso d . 1 . . H
  H3  -.101(3)  .181(2)  .659(2)  .032(5) Uiso d . 1 . . H
  H41  .182(4)  .360(3)  .565(3)  .057(7) Uiso d . 1 . . H
  H42  -.002(4)  .248(3)  .470(3)  .067(8) Uiso d . 1 . . H
  H43  .160(3)  .169(3)  .535(2)  .045(6) Uiso d . 1 . . H
  H51  -.195(3)  .438(3)  .631(2)  .051(6) Uiso d . 1 . . H
  H52  -.016(3)  .537(3)  .724(2)  .047(6) Uiso d . 1 . . H
  H53  -.169(3)  .456(3)  .788(2)  .047(6) Uiso d . 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
  Cl1  .02090(14)  .02902(16)  .0465(2)  .00414(11)  .01287(13)  .01786(14)
  Cl2  .02408(17)  .0534(3)  .1099(4)  .00881(16)  .0161(2)  .0630(3)
  Cl3  .0367(2)  .0797(3)  .02576(18)  .0071(2)  -.00067(14)  .00196(19)
  O1  .0187(4)  .0204(4)  .0395(5)  -.0041(3)  .0067(4)  .0069(4)
  O2  .0247(4)  .0199(4)  .0297(5)  -.0032(3)  .0026(3)  .0067(3)
  O3  .0211(4)  .0214(4)  .0364(5)  -.0032(3)  -.0021(4)  .0138(4)
  O4  .0190(4)  .0226(4)  .0448(6)  -.0060(3)  -.0015(4)  .0132(4)
  N  .0190(5)  .0177(5)  .0296(5)  -.0031(4)  .0012(4)  .0100(4)
  C1  .0159(5)  .0169(5)  .0294(6)  -.0006(4)  .0001(4)  .0098(4)
  C2  .0165(5)  .0166(5)  .0301(6)  -.0015(4)  .0041(4)  .0069(4)
  C3  .0211(5)  .0283(6)  .0245(6)  -.0049(5)  .0019(4)  .0049(5)
  C4  .0385(9)  .0610(12)  .0300(8)  -.0066(8)  .0092(6)  .0086(7)
  C5  .0322(7)  .0387(8)  .0327(7)  .0059(6)  -.0069(6)  .0127(6)
  C6  .0180(5)  .0153(5)  .0248(5)  -.0006(4)  .0012(4)  .0043(4)
  C7  .0173(5)  .0262(6)  .0324(6)  .0014(4)  .0050(4)  .0146(5)
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
  Cl1 C7 . 1.7747(14) yes
  Cl2 C7 . 1.7580(14) yes
  Cl3 C7 . 1.7749(17) yes
  O1 C1 . 1.3150(16) yes
  O1 H10 .  .89(3) ?
  O2 C1 . 1.2136(17) yes
  O3 C6 . 1.2538(15) yes
  O4 C6 . 1.2300(15) yes
  N C2 . 1.4953(17) yes
  N H1N .  .89(2) ?
  N H2N .  .84(2) ?
  N H3N .  .90(2) ?
  C1 C2 . 1.5197(17) yes
  C2 C3 . 1.5320(19) yes
  C2 H2 .  .957(18) ?
  C3 C5 . 1.525(2) yes
  C3 C4 . 1.531(2) yes
  C3 H3 . 1.00(2) ?
  C4 H41 .  .96(3) ?
  C4 H42 .  .98(3) ?
  C4 H43 .  .97(2) ?
  C5 H51 .  .96(2) ?
  C5 H52 .  .96(2) ?
  C5 H53 .  .98(2) ?
  C6 C7 . 1.5578(18) yes