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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/05/8100571.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_8100571
loop_
_publ_author_name
'Neuman, Alain'
'Coindet-Benramdane, Mounia'
'Gillier, Hélene'
'Leroux, Yves'
'El Manouni, Driss'
'Prangé, Thierry'
_publ_section_title
;
Crystal structure of (1-hydroxy-1-phosphono-pentyl)-phosphonic acid 
dimethyl ammonium salt, C₇H₂₁NO₇P₂, and of (1,8- dihydroxy-
1,8,8-tris-phosphono-octyl)-phosphonic acid bis-dimethylammonium salt 
tetra-hydrate, C₁₂H₃₆N₂O₁₄P₄ · 4H₂O, evidence for trapped 
alcaline species by bisphosphonic and tetraphosphonic acids in the 
crystalline state
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              154
_journal_page_last               156
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C12 H32 N2 O14 P4'
_chemical_formula_sum            'C12 H44 N2 O18 P4'
_chemical_formula_weight         628.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.43(10)
_cell_angle_beta                 104.90(10)
_cell_angle_gamma                106.58(10)
_cell_formula_units_Z            1
_cell_length_a                   10.052(2)
_cell_length_b                   9.336(2)
_cell_length_c                   8.289(2)
_cell_measurement_temperature    291(2)
_cell_volume                     699.8(3)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    1.491
_cod_database_code               8100571
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.2683(2) 0.4427(2) 0.4270(3) 0.0220(8) Uani 1 d . . .
P2 P 0.07522(19) 0.29047(19) 0.6310(3) 0.0172(7) Uani 1 d . . .
O13 O 0.3722(6) 0.5623(6) 0.5957(8) 0.0338(17) Uani 1 d . . .
O12 O 0.3531(5) 0.4056(6) 0.3116(7) 0.0267(15) Uani 1 d . . .
H12 H 0.2980 0.3702 0.2125 0.032 Uiso 1 calc R . .
O11 O 0.1473(5) 0.4981(5) 0.3460(7) 0.0309(16) Uani 1 d . . .
O21 O 0.1579(6) 0.4307(5) 0.7783(7) 0.0285(15) Uani 1 d . . .
H21 H 0.1214 0.4979 0.7642 0.043 Uiso 1 calc R . .
O23 O 0.0379(5) 0.1421(5) 0.6954(7) 0.0300(16) Uani 1 d . . .
O22 O -0.0639(6) 0.3052(6) 0.5173(7) 0.0309(16) Uani 1 d . . .
H22 H -0.0936 0.3604 0.5749 0.037 Uiso 1 calc R . .
O1 O 0.0886(6) 0.1624(5) 0.3324(8) 0.0225(16) Uani 1 d . . .
H1 H 0.0664 0.0737 0.3438 0.027 Uiso 1 calc R . .
C1 C 0.1873(8) 0.2638(8) 0.4907(11) 0.020(2) Uani 1 d . . .
C2 C 0.3087(9) 0.2037(9) 0.5823(12) 0.032(2) Uani 1 d . . .
H21C H 0.3932 0.2914 0.6527 0.038 Uiso 1 calc R . .
H22C H 0.2733 0.1443 0.6587 0.038 Uiso 1 calc R . .
C3 C 0.3575(9) 0.1048(9) 0.4633(12) 0.032(2) Uani 1 d . . .
H1C3 H 0.2737 0.0153 0.3953 0.038 Uiso 1 calc R . .
H2C3 H 0.3903 0.1630 0.3848 0.038 Uiso 1 calc R . .
C4 C 0.4763(10) 0.0516(10) 0.5517(12) 0.037(3) Uani 1 d . . .
H1C4 H 0.5610 0.1420 0.6143 0.044 Uiso 1 calc R . .
H2C4 H 0.4450 0.0006 0.6362 0.044 Uiso 1 calc R . .
N1S N 0.8490(7) 0.2688(7) 0.1385(9) 0.0299(19) Uani 1 d . . .
H1NS H 0.8657 0.3642 0.1982 0.036 Uiso 1 calc R . .
H2NS H 0.9138 0.2315 0.1992 0.036 Uiso 1 calc R . .
C1S C 0.7002(10) 0.1710(11) 0.1218(15) 0.057(3) Uani 1 d . . .
H1S1 H 0.6301 0.2048 0.0495 0.068 Uiso 1 calc R . .
H2S1 H 0.6877 0.1782 0.2333 0.068 Uiso 1 calc R . .
H3S1 H 0.6859 0.0661 0.0717 0.068 Uiso 1 calc R . .
C2S C 0.8739(12) 0.2781(11) -0.0259(13) 0.050(3) Uani 1 d . . .
H1S2 H 0.8058 0.3187 -0.0911 0.060 Uiso 1 calc R . .
H2S2 H 0.8602 0.1772 -0.0886 0.060 Uiso 1 calc R . .
H3S2 H 0.9719 0.3445 -0.0062 0.060 Uiso 1 calc R . .
O1E O 0.6139(9) 0.4883(13) 0.9670(11) 0.095(3) Uani 1 d D . .
H1E H 0.626(13) 0.598(3) 0.979(19) 0.142 Uiso 1 d D . .
H2E H 0.694(11) 0.475(13) 1.054(14) 0.142 Uiso 1 d D . .
O2E O 0.1473(12) 0.1025(14) 0.0027(11) 0.105(4) Uani 1 d D . .
H3E H 0.140(17) -0.006(6) -0.006(19) 0.157 Uiso 1 d D . .
H4E H 0.118(17) 0.140(13) 0.100(13) 0.157 Uiso 1 d D . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O11 1.496(5) . ?
P1 O12 1.501(5) . ?
P1 O13 1.555(7) . ?
P1 C1 1.853(6) . ?
P2 O21 1.511(6) . ?
P2 O22 1.527(6) . ?
P2 O23 1.539(4) . ?
P2 C1 1.853(7) . ?
O1 C1 1.426(10) . ?
C1 C2 1.556(10) . ?
C2 C3 1.518(10) . ?
C3 C4 1.485(11) . ?
C4 C4 1.456(15) 2_656 ?
N1S C2S 1.458(10) . ?
N1S C1S 1.472(10) . ?
