#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101060.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_7101060
loop_
_publ_author_name
'Jonathan Steed'
'Kirsty Anderson'
'Andres E. Goeta'
'Kirsty S. B. Hancock'
_publ_section_title
;
Unusual variations in the incidence of Z'>1 in
oxo-anion structures
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b602492k
_journal_year                    2006
_chemical_formula_moiety         '2(C6 H10 N2), 2(H2 O4 P), H O4 P'
_chemical_formula_sum            'C12 H25 N4 O12 P3'
_chemical_formula_weight         510.27
_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                113.296(3)
_cell_angle_beta                 99.154(3)
_cell_angle_gamma                95.774(3)
_cell_formula_units_Z            4
_cell_length_a                   10.9056(6)
_cell_length_b                   13.2510(4)
_cell_length_c                   15.7992(8)
_cell_measurement_temperature    100(2)
_cell_volume                     2036.36(16)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.664
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               7101060
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.76953(8) 0.35006(6) 0.00241(6) 0.0114(2) Uani 1 1 d . . .
P2 P 0.81525(8) 0.29930(6) 0.28622(6) 0.01078(19) Uani 1 1 d . . .
P3 P 0.67488(8) 0.66312(6) 0.19987(6) 0.01016(19) Uani 1 1 d . . .
P4 P 0.70634(8) 0.63314(6) 0.45013(6) 0.01038(19) Uani 1 1 d . . .
P5 P 1.01544(8) 0.89741(6) 0.15880(6) 0.01092(19) Uani 1 1 d . . .
P6 P 0.54665(8) 0.88978(6) 0.65615(6) 0.01100(19) Uani 1 1 d . . .
O1 O 0.7433(2) 0.23040(17) -0.06913(16) 0.0164(5) Uani 1 1 d . . .
O2 O 0.8154(2) 0.43645(17) -0.03101(15) 0.0142(5) Uani 1 1 d . . .
O3 O 0.8756(2) 0.37100(17) 0.09111(15) 0.0161(5) Uani 1 1 d . . .
O4 O 0.6429(2) 0.36925(16) 0.03454(16) 0.0159(5) Uani 1 1 d . . .
O5 O 0.8627(2) 0.26803(17) 0.19626(15) 0.0150(5) Uani 1 1 d . . .
O6 O 0.9210(2) 0.34641(17) 0.37484(15) 0.0137(5) Uani 1 1 d . . .
O7 O 0.7224(2) 0.38332(17) 0.29342(16) 0.0173(5) Uani 1 1 d . . .
O8 O 0.7341(2) 0.19176(16) 0.28012(15) 0.0149(5) Uani 1 1 d . . .
O9 O 0.5931(2) 0.55014(16) 0.13320(15) 0.0135(5) Uani 1 1 d . . .
O10 O 0.7023(2) 0.73345(16) 0.14564(15) 0.0140(5) Uani 1 1 d . . .
O11 O 0.8094(2) 0.64235(17) 0.23981(15) 0.0136(5) Uani 1 1 d . . .
O12 O 0.6152(2) 0.72294(16) 0.28254(15) 0.0137(5) Uani 1 1 d . . .
O13 O 0.8060(2) 0.59506(16) 0.39247(15) 0.0127(5) Uani 1 1 d . . .
O14 O 0.5740(2) 0.61107(16) 0.38077(15) 0.0128(5) Uani 1 1 d . . .
O15 O 0.7398(2) 0.75919(16) 0.51205(15) 0.0131(5) Uani 1 1 d . . .
O16 O 0.6835(2) 0.56506(17) 0.50596(15) 0.0141(5) Uani 1 1 d . . .
O17 O 1.0067(2) 0.90459(17) 0.06579(15) 0.0147(5) Uani 1 1 d . . .
O18 O 0.9708(2) 0.98879(17) 0.23119(15) 0.0175(5) Uani 1 1 d . . .
O19 O 1.1573(2) 0.89244(17) 0.19857(15) 0.0146(5) Uani 1 1 d . . .
O20 O 0.9427(2) 0.77910(16) 0.14386(16) 0.0144(5) Uani 1 1 d . . .
O21 O 0.5700(2) 0.86602(17) 0.55555(15) 0.0130(5) Uani 1 1 d . . .
O22 O 0.4933(2) 0.99560(17) 0.69374(15) 0.0139(5) Uani 1 1 d . . .
O23 O 0.6809(2) 0.90409(17) 0.71970(15) 0.0153(5) Uani 1 1 d . . .
O24 O 0.4674(2) 0.78886(17) 0.65511(15) 0.0141(5) Uani 1 1 d . . .
N1 N 0.1354(2) -0.0605(2) -0.05937(18) 0.0128(6) Uani 1 1 d . . .
H1A H 0.0771 -0.0244 -0.0776 0.019 Uiso 1 1 calc R . .
H1B H 0.1151 -0.0756 -0.0114 0.019 Uiso 1 1 calc R . .
H1C H 0.1362 -0.1256 -0.1091 0.019 Uiso 1 1 calc R . .
N2 N 0.4807(3) 0.1412(2) -0.12557(17) 0.0127(6) Uani 1 1 d . . .
H2A H 0.4860 0.0792 -0.1765 0.019 Uiso 1 1 calc R . .
H2B H 0.5591 0.1832 -0.0968 0.019 Uiso 1 1 calc R . .
H2C H 0.4297 0.1819 -0.1447 0.019 Uiso 1 1 calc R . .
H23O H 0.7324 0.9785 0.7489 0.015 Uiso 1 1 d R . .
H20O H 0.8569 0.7773 0.1515 0.015 Uiso 1 1 d R . .
H8O H 0.6563 0.1882 0.3025 0.015 Uiso 1 1 d R . .
H14O H 0.5780 0.6467 0.3352 0.015 Uiso 1 1 d R . .
H11O H 0.7988 0.6226 0.2876 0.015 Uiso 1 1 d R . .
H7O H 0.7589 0.4474 0.3223 0.015 Uiso 1 1 d R . .
H21O H 0.6449 0.8039 0.5342 0.015 Uiso 1 1 d R . .
H4O H 0.6399 0.4423 0.0671 0.015 Uiso 1 1 d R . .
H3O H 0.8299 0.3093 0.1011 0.015 Uiso 1 1 d R . .
H19O H 1.1916 0.8320 0.1618 0.015 Uiso 1 1 d R . .
N3 N 0.8751(3) 0.4718(2) -0.44757(18) 0.0124(6) Uani 1 1 d . . .
H3A H 0.9462 0.5241 -0.4154 0.019 Uiso 1 1 calc R . .
H3B H 0.8113 0.5054 -0.4622 0.019 Uiso 1 1 calc R . .
H3C H 0.8900 0.4202 -0.5016 0.019 Uiso 1 1 calc R . .
N4 N 0.9616(2) 0.4144(2) -0.15662(18) 0.0126(6) Uani 1 1 d . . .
H4A H 0.9143 0.4249 -0.1122 0.019 Uiso 1 1 calc R . .
H4B H 1.0200 0.4772 -0.1389 0.019 Uiso 1 1 calc R . .
H4C H 1.0014 0.3557 -0.1622 0.019 Uiso 1 1 calc R . .
N5 N 0.6505(3) 0.5710(2) -0.05066(18) 0.0129(6) Uani 1 1 d . . .
H5A H 0.5725 0.5274 -0.0768 0.019 Uiso 1 1 calc R . .
H5B H 0.6481 0.6288 0.0044 0.019 Uiso 1 1 calc R . .
H5C H 0.7070 0.5296 -0.0390 0.019 Uiso 1 1 calc R . .
N6 N 0.5588(2) 0.6053(2) -0.35148(18) 0.0122(6) Uani 1 1 d . . .
H6A H 0.5003 0.5432 -0.3671 0.018 Uiso 1 1 calc R . .
H6B H 0.6029 0.5934 -0.3978 0.018 Uiso 1 1 calc R . .
H6C H 0.5192 0.6644 -0.3450 0.018 Uiso 1 1 calc R . .
N7 N 0.6439(2) 0.93216(19) 0.41779(18) 0.0112(6) Uani 1 1 d . . .
H7A H 0.5916 0.9610 0.3860 0.017 Uiso 1 1 calc R . .
H7B H 0.6078 0.9220 0.4626 0.017 Uiso 1 1 calc R . .
H7C H 0.6574 0.8654 0.3766 0.017 Uiso 1 1 calc R . .
N8 N 1.0089(2) 1.1607(2) 0.39508(18) 0.0116(6) Uani 1 1 d . . .
H8A H 0.9756 1.2177 0.3876 0.017 Uiso 1 1 calc R . .
H8B H 1.0019 1.1036 0.3375 0.017 Uiso 1 1 calc R . .
H8C H 1.0917 1.1852 0.4248 0.017 Uiso 1 1 calc R . .
C1 C 0.2601(3) 0.0101(2) -0.0273(2) 0.0116(7) Uani 1 1 d . . .
C2 C 0.3116(3) 0.0386(2) -0.0910(2) 0.0116(7) Uani 1 1 d . . .
H2 H 0.2680 0.0113 -0.1550 0.014 Uiso 1 1 calc R . .
C3 C 0.4281(3) 0.1079(2) -0.0594(2) 0.0106(7) Uani 1 1 d . . .
C4 C 0.4927(3) 0.1490(2) 0.0343(2) 0.0141(7) Uani 1 1 d . . .
H4 H 0.5733 0.1958 0.0550 0.017 Uiso 1 1 calc R . .
C5 C 0.4377(3) 0.1205(2) 0.0966(2) 0.0151(7) Uani 1 1 d . . .
H5 H 0.4805 0.1493 0.1609 0.018 Uiso 1 1 calc R . .
C6 C 0.3211(3) 0.0507(2) 0.0669(2) 0.0149(7) Uani 1 1 d . . .
H6 H 0.2839 0.0311 0.1099 0.018 Uiso 1 1 calc R . .
C7 C 0.8394(3) 0.4169(2) -0.3891(2) 0.0133(7) Uani 1 1 d . . .
C8 C 0.9175(3) 0.4420(2) -0.3026(2) 0.0120(7) Uani 1 1 d . . .
H8 H 0.9952 0.4930 -0.2817 0.014 Uiso 1 1 calc R . .
C9 C 0.8796(3) 0.3911(2) -0.2472(2) 0.0115(7) Uani 1 1 d . . .
C10 C 0.7662(3) 0.3181(3) -0.2760(2) 0.0156(7) Uani 1 1 d . . .
H10 H 0.7412 0.2846 -0.2367 0.019 Uiso 1 1 calc R . .
C11 C 0.6885(3) 0.2939(3) -0.3632(2) 0.0174(8) Uani 1 1 d . . .
H11 H 0.6102 0.2439 -0.3835 0.021 Uiso 1 1 calc R . .
C12 C 0.7253(3) 0.3426(3) -0.4203(2) 0.0159(7) Uani 1 1 d . . .
H12 H 0.6732 0.3254 -0.4802 0.019 Uiso 1 1 calc R . .
C13 C 0.6887(3) 0.6150(2) -0.1160(2) 0.0113(7) Uani 1 1 d . . .
C14 C 0.6053(3) 0.5917(2) -0.2000(2) 0.0123(7) Uani 1 1 d . . .
H14 H 0.5224 0.5508 -0.2141 0.015 Uiso 1 1 calc R . .
C15 C 0.6451(3) 0.6291(2) -0.2628(2) 0.0104(7) Uani 1 1 d . . .
C16 C 0.7646(3) 0.6915(2) -0.2425(2) 0.0143(7) Uani 1 1 d . . .
H16 H 0.7905 0.7172 -0.2863 0.017 Uiso 1 1 calc R . .
C17 C 0.8454(3) 0.7156(3) -0.1572(2) 0.0172(8) Uani 1 1 d . . .
H17 H 0.9271 0.7590 -0.1423 0.021 Uiso 1 1 calc R . .
C18 C 0.8087(3) 0.6773(2) -0.0929(2) 0.0150(7) Uani 1 1 d . . .
H18 H 0.8646 0.6935 -0.0348 0.018 Uiso 1 1 calc R . .
C19 C 0.7643(3) 1.0093(2) 0.4630(2) 0.0128(7) Uani 1 1 d . . .
C20 C 0.8268(3) 1.0475(2) 0.4082(2) 0.0116(7) Uani 1 1 d . . .
H20 H 0.7926 1.0233 0.3428 0.014 Uiso 1 1 calc R . .
C21 C 0.9406(3) 1.1218(2) 0.4516(2) 0.0113(7) Uani 1 1 d . . .
C22 C 0.9917(3) 1.1581(3) 0.5475(2) 0.0152(7) Uani 1 1 d . . .
H22 H 1.0700 1.2085 0.5762 0.018 Uiso 1 1 calc R . .
C23 C 0.9261(3) 1.1195(2) 0.6002(2) 0.0156(7) Uani 1 1 d . . .
H23 H 0.9595 1.1446 0.6659 0.019 Uiso 1 1 calc R . .
C24 C 0.8130(3) 1.0451(2) 0.5588(2) 0.0148(7) Uani 1 1 d . . .
H24 H 0.7691 1.0187 0.5956 0.018 Uiso 1 1 calc R . .
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 O1 1.504(2) . ?
P1 O2 1.512(2) . ?
P1 O4 1.556(2) . ?
P1 O3 1.578(2) . ?
P2 O5 1.507(2) . ?
P2 O6 1.526(2) . ?
P2 O8 1.560(2) . ?
P2 O7 1.562(2) . ?
P3 O12 1.521(2) . ?
P3 O9 1.527(2) . ?
P3 O10 1.533(2) . ?
P3 O11 1.597(2) . ?
P4 O16 1.519(2) . ?
P4 O13 1.526(2) . ?
P4 O15 1.533(2) . ?
P4 O14 1.590(2) . ?
P5 O18 1.487(2) . ?
P5 O17 1.499(2) . ?
P5 O19 1.592(2) . ?
P5 O20 1.594(2) . ?
P6 O22 1.507(2) . ?
P6 O24 1.510(2) . ?
P6 O21 1.562(2) . ?
P6 O23 1.586(2) . ?
N1 C1 1.460(4) . ?
N2 C3 1.457(4) . ?
N3 C7 1.458(4) . ?
N4 C9 1.459(4) . ?
N5 C13 1.464(4) . ?
N6 C15 1.456(4) . ?
N7 C19 1.460(4) . ?
N8 C21 1.454(4) . ?
C1 C2 1.381(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.380(4) . ?
C3 C4 1.391(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.386(5) . ?
C7 C8 1.384(5) . ?
C7 C12 1.391(4) . ?
C8 C9 1.385(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.394(5) . ?
C11 C12 1.384(5) . ?
C13 C14 1.386(5) . ?
C13 C18 1.386(4) . ?
C14 C15 1.379(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.386(5) . ?
C17 C18 1.395(5) . ?
C19 C24 1.388(5) . ?
C19 C20 1.390(4) . ?
C20 C21 1.388(4) . ?
C21 C22 1.392(5) . ?
C22 C23 1.385(5) . ?
C23 C24 1.383(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652975
