#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011400.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_2011400
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1274
_journal_page_last  1276
_publ_section_title
;
Arginine monohydrate at 100 K
;
loop_
_publ_author_name
  'Kingsford-Adaboh, Robert'
  'Grosche, Manja'
  'Dittrich, Birger'
  'Luger, Peter'
_chemical_name_common  'DL-Arginine'
_chemical_formula_moiety  'C6 H14 N4 O2, H2 O'
_chemical_formula_sum  'C6 H16 N4 O3'
_chemical_formula_weight  192.23
_chemical_melting_point  230
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '1/2-x, -y, 1/2+z'
  '1/2+x, 1/2-y, -z'
  '-x, 1/2+y, 1/2-z'
  '-x, -y, -z'
  '1/2+x, y, 1/2-z'
  '1/2-x , 1/2+y, z'
  'x, 1/2-y, 1/2+z'
_cell_length_a  11.470(3)
_cell_length_b  9.966(6)
_cell_length_c  16.0230(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1832.0(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.394
_diffrn_ambient_temperature  100(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
  O1  .09635(7)  .64767(8)  .62401(5)  .0146(2) Uani d . 1 . . O
  O2  .18322(8)  .49433(8)  .54327(5)  .0169(2) Uani d . 1 . . O
  N1  .00031(9)  .77965(11)  .48646(6)  .0164(2) Uani d . 1 . . N
  H2  .0240(15)  .8350(17)  .5293(11)  .026(3) Uiso d . 1 . . H
  H3  -.0658(15)  .7393(18)  .5006(11)  .026(3) Uiso d . 1 . . H
  N2  .38611(8)  .76189(10)  .30292(6)  .0126(2) Uani d . 1 . . N
  H10  .4497(14)  .7655(16)  .3321(10)  .022(4) Uiso d . 1 . . H
  N3  .46176(9)  .57487(10)  .23697(7)  .0143(2) Uani d . 1 . . N
  H71  .4476(14)  .5069(16)  .2017(10)  .023(2) Uiso d . 1 . . H
  H72  .5031(15)  .5588(16)  .2792(10)  .023(2) Uiso d . 1 . . H
  N4  .29681(9)  .67581(11)  .18398(6)  .0149(2) Uani d . 1 . . N
  H81  .3010(14)  .6160(17)  .1403(10)  .023(2) Uiso d . 1 . . H
  H82  .2491(14)  .7433(17)  .1808(10)  .023(2) Uiso d . 1 . . H
  C1  .12472(9)  .60032(12)  .55352(7)  .0117(2) Uani d . 1 . . C
  C2  .09004(10)  .67665(12)  .47352(7)  .0132(2) Uani d . 1 . . C
  H1  .0572(12)  .6089(15)  .4331(9)  .015(3) Uiso d . 1 . . H
  C3  .20162(10)  .73814(12)  .43668(7)  .0132(2) Uani d . 1 . . C
  H4  .2333(13)  .8049(15)  .4789(9)  .0171(15) Uiso d . 1 . . H
  H5  .2587(13)  .6624(15)  .4304(9)  .0171(15) Uiso d . 1 . . H
  C4  .18335(10)  .80988(12)  .35324(8)  .0151(3) Uani d . 1 . . C
  H6  .1299(13)  .8854(16)  .3610(9)  .0171(15) Uiso d . 1 . . H
  H7  .1454(13)  .7508(16)  .3150(9)  .0171(15) Uiso d . 1 . . H
  C5  .29742(10)  .86543(12)  .31729(7)  .0140(2) Uani d . 1 . . C
  H8  .2832(12)  .9146(15)  .2655(9)  .0171(15) Uiso d . 1 . . H
  H9  .3331(13)  .9287(15)  .3577(9)  .0171(15) Uiso d . 1 . . H
  C6  .38086(10)  .67190(11)  .24145(7)  .0115(2) Uani d . 1 . . C
  O1W  .41679(8)  .51029(10)  .61367(6)  .0209(2) Uani d . 1 . . O
  H1W  .3454(19)  .506(2)  .5954(12)  .046(4) Uiso d . 1 . . H
  H2W  .4469(17)  .584(2)  .5869(12)  .046(4) 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
  O1  .0160(4)  .0147(4)  .0129(4)  .0021(3)  .0019(3)  .0005(3)
  O2  .0199(4)  .0149(4)  .0158(4)  .0056(3)  .0025(3)  .0014(3)
  N1  .0129(5)  .0199(6)  .0165(5)  .0043(4)  .0025(4)  .0043(4)
  N2  .0099(5)  .0154(5)  .0126(5)  -.0012(4)  -.0010(4)  -.0020(4)
  N3  .0154(5)  .0149(5)  .0125(5)  .0014(4)  -.0019(4)  -.0004(4)
  N4  .0159(5)  .0144(5)  .0145(5)  .0022(4)  -.0034(4)  -.0024(4)
  C1  .0087(5)  .0130(5)  .0134(5)  -.0015(4)  .0009(4)  .0014(4)
  C2  .0124(5)  .0148(6)  .0123(5)  .0010(5)  .0004(4)  .0003(4)
  C3  .0118(5)  .0144(5)  .0135(6)  .0004(5)  .0005(4)  .0007(5)
  C4  .0129(6)  .0174(6)  .0149(6)  .0018(5)  .0015(5)  .0028(5)
  C5  .0159(6)  .0123(5)  .0140(6)  -.0001(4)  .0020(5)  .0000(5)
  C6  .0107(5)  .0126(5)  .0111(5)  -.0039(4)  .0025(4)  .0023(4)
  O1W  .0179(5)  .0225(5)  .0223(5)  -.0050(4)  -.0035(4)  .0087(4)
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
  O1 C1 . 1.2666(14) yes
  O2 C1 . 1.2622(15) yes
  N1 C2 . 1.4683(16) yes
  N1 H2 .  .922(18) ?
  N1 H3 .  .888(18) ?
  N2 C6 . 1.3333(15) yes
  N2 C5 . 1.4672(16) yes
  N2 H10 .  .867(16) ?
  N3 C6 . 1.3422(16) ?
  N3 H71 .  .898(17) ?
  N3 H72 .  .842(17) ?
  N4 C6 . 1.3339(15) yes
  N4 H81 .  .920(17) ?
  N4 H82 .  .868(17) ?
  C1 C2 . 1.5427(16) yes
  C2 C3 . 1.5369(16) yes
  C2 H1 . 1.009(15) ?
  C3 C4 . 1.5305(16) yes
  C3 H4 . 1.016(15) ?
  C3 H5 . 1.005(15) ?
  C4 C5 . 1.5331(16) yes
  C4 H6 .  .978(15) ?
  C4 H7 .  .955(16) ?
  C5 H8 .  .977(15) ?
  C5 H9 .  .992(15) ?
  O1W H1W .  .87(2) ?
  O1W H2W .  .92(2) ?
_cod_database_code 2011400