#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202215.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_2202215
loop_
_publ_author_name
'Reena Ittyachan'
'P. Sagayaraj'
'Babu Kothandapani'
_publ_section_title
;
L-Argininium bis(dihydrogen phosphate)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o886
_journal_page_last               o888
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C6 H16 N4 O2 2+, 2H2 P O4 1-'
_chemical_formula_moiety         'C6 H16 N4 O2 2+, 2H2 P O4 1-'
_chemical_formula_sum            'C6 H20 N4 O10 P2'
_chemical_formula_weight         370.20
_chemical_name_common
;
L-argininium bis(dihydrogen
phosphate)
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9910(2)
_cell_length_b                   9.6760(5)
_cell_length_c                   21.735(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1470.26(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.672
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2202215
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'
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
P1 0.80681(13) 0.37460(9) 0.53565(4) 0.0193(3) Uani d . 1 . . P
O3 0.7445(4) 0.3503(3) 0.60100(12) 0.0300(7) Uani d . 1 . . O
O4 1.0137(3) 0.4192(3) 0.52937(12) 0.0226(6) Uani d . 1 . . O
O5 0.6760(4) 0.4833(3) 0.50331(12) 0.0302(7) Uani d . 1 . . O
H5 0.596(7) 0.519(5) 0.524(2) 0.023(12) Uiso d . 1 . . H
O6 0.7961(4) 0.2402(3) 0.49577(18) 0.0370(7) Uani d . 1 . . O
H6 0.680(8) 0.198(5) 0.492(2) 0.033(13) Uiso d . 1 . . H
P2 0.86870(13) 0.91646(9) 0.36808(4) 0.0185(3) Uani d . 1 . . P
O7 0.8041(4) 0.8017(3) 0.32634(11) 0.0282(7) Uani d . 1 . . O
O8 0.9260(4) 0.8732(3) 0.43213(10) 0.0235(6) Uani d . 1 . . O
O9 1.0382(4) 0.9917(3) 0.33515(12) 0.0282(6) Uani d . 1 . . O
H9 1.105(8) 1.066(6) 0.372(2) 0.041(14) Uiso d . 1 . . H
O10 0.7080(4) 1.0301(3) 0.37063(13) 0.0297(7) Uani d . 1 . . O
H10 0.616(10) 1.043(8) 0.389(4) 0.08(2) Uiso d . 1 . . H
O1 2.0545(4) -0.1214(3) 0.64127(13) 0.0318(7) Uani d . 1 . . O
H1 2.1419 -0.1763 0.6473 0.048 Uiso calc R 1 . . H
O2 1.9592(5) -0.2794(3) 0.57282(14) 0.0392(8) Uani d . 1 . . O
C1 1.9410(5) -0.1696(4) 0.59857(16) 0.0228(8) Uani d . 1 . . C
C2 1.7750(5) -0.0727(4) 0.58508(16) 0.0205(7) Uani d . 1 . . C
H2 1.8267 0.0151 0.5699 0.025 Uiso calc R 1 . . H
N1 1.6597(5) -0.1375(3) 0.53498(14) 0.0222(7) Uani d . 1 . . N
H1A 1.5613 -0.0830 0.5257 0.033 Uiso calc R 1 . . H
H1B 1.6164 -0.2193 0.5476 0.033 Uiso calc R 1 . . H
H1C 1.7327 -0.1490 0.5018 0.033 Uiso calc R 1 . . H
C3 1.6549(5) -0.0437(4) 0.64168(15) 0.0232(8) Uani d . 1 . . C
H3A 1.7370 -0.0061 0.6735 0.028 Uiso calc R 1 . . H
H3B 1.6034 -0.1304 0.6568 0.028 Uiso calc R 1 . . H
C4 1.4900(6) 0.0562(4) 0.63093(17) 0.0243(8) Uani d . 1 . . C
H4A 1.5364 0.1389 0.6106 0.029 Uiso calc R 1 . . H
H4B 1.3946 0.0135 0.6047 0.029 Uiso calc R 1 . . H
C5 1.4024(6) 0.0931(5) 0.69191(18) 0.0304(9) Uani d . 1 . . C
H5A 1.3697 0.0090 0.7138 0.036 Uiso calc R 1 . . H
H5B 1.4957 0.1429 0.7164 0.036 Uiso calc R 1 . . H
N2 1.2309(5) 0.1781(4) 0.68503(15) 0.0288(8) Uani d . 1 . . N
H2A 1.2237 0.2333 0.6541 0.035 Uiso calc R 1 . . H
C6 1.0861(5) 0.1738(4) 0.72423(16) 0.0212(7) Uani d . 1 . . C
N3 1.0996(5) 0.1038(4) 0.77659(16) 0.0325(8) Uani d . 1 . . N
H3C 1.2034 0.0605 0.7854 0.039 Uiso calc R 1 . . H
H3D 1.0045 0.1018 0.8017 0.039 Uiso calc R 1 . . H
N4 0.9217(5) 0.2377(4) 0.71153(17) 0.0334(9) Uani d . 1 . . N
H4C 0.9089 0.2823 0.6776 0.040 Uiso calc R 1 . . H
H4D 0.8285 0.2343 0.7373 0.040 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
P1 0.0166(5) 0.0189(5) 0.0225(5) -0.0009(4) 0.0018(3) -0.0022(3)
O3 0.0296(14) 0.0323(14) 0.0281(14) 0.0049(12) 0.0036(13) 0.0095(12)
O4 0.0174(13) 0.0223(12) 0.0282(13) -0.0033(11) 0.0018(10) -0.0044(10)
O5 0.0260(15) 0.0406(16) 0.0241(13) 0.0120(14) 0.0030(12) 0.0022(12)
O6 0.0251(14) 0.0288(14) 0.0570(19) -0.0033(13) 0.0012(14) -0.0181(14)
P2 0.0160(5) 0.0230(5) 0.0166(5) -0.0011(4) 0.0002(3) -0.0007(3)
O7 0.0283(14) 0.0332(14) 0.0231(11) -0.0076(13) -0.0001(12) -0.0051(11)
O8 0.0233(12) 0.0275(13) 0.0197(11) -0.0028(12) -0.0027(10) 0.0019(10)
O9 0.0259(15) 0.0353(13) 0.0232(12) -0.0071(13) 0.0073(12) -0.0025(11)
O10 0.0271(15) 0.0342(15) 0.0279(13) 0.0127(13) 0.0059(12) 0.0066(12)
O1 0.0256(14) 0.0296(13) 0.0402(15) 0.0053(13) -0.0123(13) -0.0079(13)
O2 0.0426(17) 0.0333(16) 0.0418(17) 0.0179(14) -0.0130(15) -0.0173(14)
C1 0.0217(17) 0.0251(18) 0.0217(15) 0.0015(16) 0.0025(15) -0.0005(15)
C2 0.0211(17) 0.0195(15) 0.0210(15) -0.0007(15) 0.0003(14) -0.0009(14)
N1 0.0225(15) 0.0236(14) 0.0205(13) 0.0019(14) 0.0000(13) -0.0003(12)
C3 0.0235(18) 0.0263(17) 0.0197(15) 0.0023(16) 0.0011(15) -0.0024(14)
C4 0.0221(18) 0.0274(17) 0.0235(16) 0.0008(16) 0.0021(14) -0.0002(15)
C5 0.0238(19) 0.043(2) 0.0241(16) 0.0088(19) 0.0033(16) -0.0002(17)
N2 0.0302(17) 0.0286(16) 0.0277(16) 0.0089(16) 0.0033(15) 0.0057(14)
C6 0.0224(17) 0.0223(16) 0.0190(15) 0.0008(15) 0.0038(14) -0.0034(14)
N3 0.0254(16) 0.044(2) 0.0278(16) 0.0072(16) 0.0040(14) 0.0085(15)
N4 0.0275(19) 0.042(2) 0.0306(17) 0.0131(18) 0.0025(14) 0.0059(16)
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
P1 O3 . 1.504(3) y
P1 O4 . 1.515(3) y
P1 O5 . 1.561(3) y
P1 O6 . 1.565(3) y
P2 O7 . 1.503(3) y
P2 O8 . 1.508(2) y
P2 O9 . 1.564(3) y
P2 O10 . 1.573(3) y
O1 C1 . 1.307(5) y
O2 C1 . 1.208(5) y
C1 C2 . 1.521(5) ?
C2 N1 . 1.493(4) ?
C2 C3 . 1.516(5) ?
C3 C4 . 1.522(5) ?
C4 C5 . 1.503(5) ?
C5 N2 . 1.462(5) ?
N2 C6 . 1.324(5) ?
C6 N3 . 1.328(5) ?
C6 N4 . 1.334(5) ?