#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200785.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_2200785
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1149
_journal_page_last  o1151
_publ_section_title
;
D-Phenylglycinium perchlorate
;
loop_
_publ_author_name
  'S.Ramaswamy'
  'B.Sridhar'
  'V.Ramakrishnan'
  'R.K.Rajaram'
_chemical_name_common  'D-phenylglycinium perchlorate'
_chemical_formula_moiety  'C8 H10 N O2 +. Cl O4 -'
_chemical_formula_sum  'C8 H10 Cl N O6'
_chemical_formula_weight  251.62
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  5.4510(10)
_cell_length_b  8.807(2)
_cell_length_c  22.649(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1087.3(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.537
_exptl_crystal_density_meas  1.530
_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
  Cl1  .0200(2)  .18151(14)  .31252(5)  .0558(4) Uani d . 1 . . Cl
  O1  .079(3)  .328(3)  .3277(8)  .101(6) Uani d P  .50 A 1 O
  O2  -.027(4)  .143(4)  .2544(10)  .146(11) Uani d P  .50 A 1 O
  O3  -.149(6)  .135(2)  .3507(10)  .139(12) Uani d P  .50 A 1 O
  O4  .187(5)  .078(3)  .3430(15)  .227(14) Uani d P  .50 A 1 O
  O1'  -.016(3)  .340(2)  .3052(8)  .092(4) Uani d P  .50 A 2 O
  O2'  .017(4)  .119(3)  .2570(12)  .132(9) Uani d P  .50 A 2 O
  O3'  -.200(5)  .132(2)  .3420(11)  .120(8) Uani d P  .50 A 2 O
  O4'  .269(3)  .156(2)  .3260(6)  .134(7) Uani d P  .50 A 2 O
  O1A  .5190(9)  .8079(4)  .29331(15)  .0712(11) Uani d . 1 . . O
  O1B  .7712(8)  .8274(4)  .36966(14)  .0682(11) Uani d . 1 . . O
  H12  .7769  .9174  .3606  .102 Uiso calc R 1 . . H
  C11  .6297(9)  .7563(5)  .33355(16)  .0453(11) Uani d . 1 . . C
  C12  .6124(9)  .5885(5)  .34892(16)  .0449(11) Uani d . 1 . . C
  H12A  .7788  .5494  .3550  .054 Uiso calc R 1 . . H
  N11  .5040(9)  .5103(5)  .29656(14)  .0588(11) Uani d . 1 . . N
  H11A  .5953  .5294  .2648  .088 Uiso calc R 1 . . H
  H11B  .3523  .5443  .2906  .088 Uiso calc R 1 . . H
  H11C  .5000  .4107  .3030  .088 Uiso calc R 1 . . H
  C13  .4637(9)  .5580(5)  .40412(16)  .0450(11) Uani d . 1 . . C
  C14  .2607(9)  .6449(6)  .41674(19)  .0540(12) Uani d . 1 . . C
  H14  .2174  .7246  .3919  .065 Uiso calc R 1 . . H
  C15  .1211(12)  .6143(8)  .4662(2)  .0700(16) Uani d . 1 . . C
  H15  -.0167  .6727  .4746  .084 Uiso calc R 1 . . H
  C16  .1871(14)  .4966(8)  .5031(2)  .081(2) Uani d . 1 . . C
  H16  .0939  .4761  .5366  .097 Uiso calc R 1 . . H
  C17  .3888(18)  .4099(9)  .4908(2)  .091(2) Uani d . 1 . . C
  H17  .4322  .3302  .5156  .109 Uiso calc R 1 . . H
  C18  .5280(13)  .4417(6)  .4411(2)  .0666(15) Uani d . 1 . . C
  H18  .6662  .3835  .4328  .080 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
  Cl1  .0486(6)  .0514(8)  .0674(7)  -.0024(6)  .0163(6)  -.0056(5)
  O1  .084(10)  .083(11)  .136(13)  -.035(10)  .029(9)  -.026(10)
  O2  .086(10)  .26(3)  .088(11)  -.080(14)  -.007(8)  -.053(13)
  O3  .18(3)  .088(12)  .152(14)  -.041(12)  .108(15)  -.075(11)
  O4  .14(2)  .159(17)  .38(4)  .049(14)  -.04(2)  .11(2)
  O1'  .087(10)  .048(5)  .140(13)  .007(9)  .000(8)  -.006(8)
  O2'  .122(14)  .131(12)  .143(17)  .023(10)  .079(11)  -.074(11)
  O3'  .096(10)  .083(11)  .182(17)  -.016(8)  .073(11)  .057(11)
  O4'  .079(8)  .23(2)  .096(7)  .061(12)  .003(6)  .067(10)
  O1A  .088(3)  .071(2)  .0542(17)  -.003(3)  -.009(2)  .0152(16)
  O1B  .089(3)  .060(2)  .0556(18)  -.024(2)  -.0085(19)  .0006(16)
  C11  .054(3)  .053(2)  .0292(16)  -.007(2)  .0099(19)  .0023(19)
  C12  .043(2)  .056(3)  .0365(18)  .007(2)  .0020(19)  .0021(18)
  N11  .063(3)  .073(3)  .0394(17)  -.010(3)  .011(2)  -.0123(17)
  C13  .047(2)  .055(2)  .0330(17)  -.011(2)  .0015(18)  -.0018(17)
  C14  .049(2)  .071(3)  .042(2)  .003(3)  .001(2)  -.004(2)
  C15  .054(3)  .098(4)  .058(3)  -.007(3)  .013(3)  -.018(3)
  C16  .096(5)  .107(5)  .040(2)  -.041(5)  .020(3)  -.009(3)
  C17  .122(7)  .096(5)  .055(3)  -.013(5)  .010(4)  .023(3)
  C18  .074(4)  .067(3)  .059(3)  -.001(3)  .008(3)  .016(2)
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 O3 . 1.33(2) ?
  Cl1 O1 . 1.37(2) ?
  Cl1 O2' . 1.37(2) ?
  Cl1 O2 . 1.383(19) ?
  Cl1 O4' . 1.409(15) ?
  Cl1 O1' . 1.417(19) ?
  Cl1 O3' . 1.44(2) ?
  Cl1 O4 . 1.46(2) ?
  O1A C11 . 1.184(5) yes
  O1B C11 . 1.287(6) yes
  O1B H12 .  .8200 ?
  C11 C12 . 1.521(6) ?
  C12 N11 . 1.493(5) ?
  C12 C13 . 1.514(6) ?
  C12 H12A .  .9800 ?
  N11 H11A .  .8900 ?
  N11 H11B .  .8900 ?
  N11 H11C .  .8900 ?
  C13 C18 . 1.369(7) ?
  C13 C14 . 1.375(7) ?
  C14 C15 . 1.382(7) ?
  C14 H14 .  .9300 ?
  C15 C16 . 1.378(9) ?
  C15 H15 .  .9300 ?
  C16 C17 . 1.367(11) ?
  C16 H16 .  .9300 ?
  C17 C18 . 1.386(8) ?
  C17 H17 .  .9300 ?
  C18 H18 .  .9300 ?
_cod_database_code 2200785