#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200784.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_2200784
loop_
_publ_author_name
'S. Pandiarajan'
'B. Sridhar'
'R. K. Rajaram'
_publ_section_title
;
\b-Alaninium perchlorate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1130
_journal_page_last               o1132
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C3 H8 N O2 1+, Cl O4 1-'
_chemical_formula_moiety         'C3 H8 N O2 1+, Cl O4 1-'
_chemical_formula_sum            'C3 H8 Cl N O6'
_chemical_formula_weight         189.55
_chemical_name_common            '\b-alaninium perchlorate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.52(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.024(3)
_cell_length_b                   7.556(4)
_cell_length_c                   14.102(4)
_cell_measurement_temperature    293(2)
_cell_volume                     742.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      1.690
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C3 H8 Cl N O6 '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 .13952(11) .24718(8) .63655(6) .0451(5) Uani d . 1 . . Cl
O1 .066(4) .366(2) .5722(12) .205(12) Uani d P .57 A 1 O
O2 .0861(17) .2379(18) .7242(9) .142(5) Uani d P .57 A 1 O
O3 .3261(15) .273(2) .6322(7) .178(7) Uani d P .57 A 1 O
O4 .1127(18) .0873(11) .5831(7) .122(3) Uani d P .57 A 1 O
O1' .117(3) .380(2) .5706(14) .113(6) Uani d P .43 A 2 O
O2' .1444(14) .3251(11) .7333(8) .074(3) Uani d P .43 A 2 O
O3' .316(3) .157(3) .6435(11) .197(13) Uani d P .43 A 2 O
O4' -.016(3) .153(4) .6366(11) .236(11) Uani d P .43 A 2 O
O1A .6625(3) .9350(3) .58291(18) .0535(7) Uani d . 1 . . O
O1B .4108(4) .7704(3) .5274(2) .0569(8) Uani d . 1 . . O
H12 .3714 .8640 .5028 .085 Uiso calc R 1 . . H
C11 .5775(4) .7949(4) .5755(2) .0401(7) Uani d . 1 . . C
C12 .6627(4) .6308(5) .6248(2) .0509(8) Uani d . 1 . . C
H12A .5684 .5772 .6603 .061 Uiso calc R 1 . . H
H12B .6914 .5465 .5768 .061 Uiso calc R 1 . . H
C13 .8431(5) .6667(4) .6921(2) .0512(9) Uani d . 1 . . C
H13A .8164 .7550 .7386 .061 Uiso calc R 1 . . H
H13B .8829 .5591 .7266 .061 Uiso calc R 1 . . H
N11 1.0036(4) .7311(3) .6404(2) .0487(8) Uani d . 1 . . N
H11A 1.1073 .7512 .6824 .073 Uiso calc R 1 . . H
H11B .9682 .8308 .6094 .073 Uiso calc R 1 . . H
H11C 1.0304 .6493 .5987 .073 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 .0484(7) .0417(7) .0469(7) .0035(3) .0124(4) .0032(2)
O1 .40(3) .139(13) .076(8) .160(16) .024(11) -.001(8)
O2 .108(7) .243(16) .072(5) -.013(7) .003(4) .003(8)
O3 .096(6) .33(2) .092(6) -.062(8) -.049(5) .056(8)
O4 .178(9) .084(4) .109(6) -.025(5) .039(7) .003(4)
O1' .184(12) .087(10) .072(9) -.032(9) .031(8) .014(7)
O2' .076(6) .081(6) .062(4) .017(4) -.004(4) -.015(4)
O3' .195(17) .32(3) .090(9) .166(19) .081(11) .059(13)
O4' .197(16) .37(3) .113(11) -.163(18) -.102(12) .075(15)
O1A .0478(14) .0367(12) .0738(16) .0015(9) -.0004(11) .0018(10)
O1B .0460(15) .0408(13) .0805(19) -.0022(8) -.0042(13) .0109(9)
C11 .0378(15) .0401(14) .0439(16) .0016(13) .0106(12) -.0043(13)
C12 .0535(18) .0421(18) .062(2) .0031(14) .0263(14) .0043(13)
C13 .0537(18) .049(2) .0516(18) .0076(14) .0096(14) .0068(12)
N11 .0452(16) .0476(16) .0522(17) .0052(10) .0026(12) .0012(10)
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 O4' . 1.305(14) ?
Cl1 O1 . 1.333(15) ?
Cl1 O3 . 1.334(11) ?
Cl1 O2 . 1.339(13) ?
Cl1 O1' . 1.365(17) ?
Cl1 O3' . 1.410(14) ?
Cl1 O4 . 1.424(9) ?
Cl1 O2' . 1.483(10) ?
O1A C11 . 1.213(4) yes
O1B C11 . 1.287(4) yes
O1B H12 . .8200 ?
C11 C12 . 1.506(4) ?
C12 C13 . 1.505(5) ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 N11 . 1.502(4) ?
C13 H13A . .9700 ?
C13 H13B . .9700 ?
N11 H11A . .8900 ?
N11 H11B . .8900 ?
N11 H11C . .8900 ?