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#$Date: 2016-12-28 14:38:44 +0200 (Wed, 28 Dec 2016) $
#$Revision: 189476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/00/2000048.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_2000048
loop_
_publ_author_name
'Averbuch-Pouchot, M.-T.'
'Durif, A.'
_publ_section_title
;
 Synthesis and crystal structure of an adduct between guanidinium
 monophosphate and guanidinium chloride:
 [C(NH2)3]3PO4 · [C(NH2)3]Cl · 2H2O
;
_journal_coden_ASTM              CRAMED
_journal_issue                   9
_journal_name_full
;
 Comptes Rendus de l'Academie des Sciences, Serie II: Mecanique, Physique,
 Chimie, Sciences de la Terre et de l'Univers
;
_journal_page_first              1179
_journal_page_last               1184
_journal_volume                  317
_journal_year                    1993
_chemical_formula_sum            'C4 H28 Cl N12 O6 P'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.038(8)
_cell_length_b                   13.906(8)
_cell_length_c                   9.961(2)
_cell_volume                     1944.511
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_gt          0.045
_cod_original_formula_sum        'C4 H28 Cl1 N12 O6 P1'
_cod_database_code               2000048
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-28
;
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
P1 P 0.40393(7) 0.13784(6) 0.1019(1) 0
O1 O 0.4469(2) 0.2374(2) 0.0733(3) 0
O2 O 0.3861(2) 0.0839(2) -0.0312(3) 0
O3 O 0.3077(2) 0.1477(2) 0.1751(3) 0
O4 O 0.4744(2) 0.0806(2) 0.1889(3) 0
Cl1 Cl 0.14907(9) 0.42118(9) 0.4003(2) 0
O5 O 0.7358(3) 0.7335(2) 0.0960(3) 2
O6 O -0.0042(2) 0.0053(3) 0.3064(3) 2
C1 C 0.8610(3) 0.5000(3) 0.5100(4) 0
C2 C 0.6997(3) 0.1362(4) 0.0049(5) 0
C3 C 0.4267(3) 0.8253(3) 0.1440(4) 0
C4 C 0.1055(3) 0.7263(3) 0.2110(4) 0
N1 N 0.7946(2) 0.5119(3) 0.6017(4) 2
N2 N 0.8492(2) 0.5371(2) 0.3878(4) 2
N3 N 0.9396(2) 0.4508(3) 0.5395(4) 2
N4 N 0.6594(3) 0.0653(3) 0.0732(5) 2
N5 N 0.6533(4) 0.2157(3) -0.0177(5) 2
N6 N 0.7877(3) 0.1241(3) -0.0406(5) 2
N7 N 0.3766(3) 0.8732(2) 0.0529(4) 2
N8 N 0.4865(3) 0.8693(3) 0.2237(4) 2
N9 N 0.4151(3) 0.7292(2) 0.1537(4) 2
N10 N 0.1526(3) 0.8063(3) 0.2299(4) 2
N11 N 0.0500(3) 0.6938(3) 0.3093(4) 2
N12 N 0.1095(4) 0.6785(3) 0.0964(4) 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cl 0.99
N 0.68
O 0.68
P 1.05