#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:31:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180105 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100320.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_7100320
loop_
_publ_author_name
'J. M. Shreeve'
'K. Muralidharan'
'Banidele A. Omotowa'
'Crystal Piekarski'
'Brendan Twamley'
_publ_section_title
;
High energy density materials from azido
cyclophosphazenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b510924h
_journal_year                    2005
_chemical_formula_moiety         'C8 H20 Cl2 N18 P4'
_chemical_formula_sum            'C8 H20 Cl2 N18 P4'
_chemical_formula_weight         563.20
_chemical_name_common            'subsitituted phosphazene'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.452(4)
_cell_length_b                   9.5500(19)
_cell_length_c                   14.060(3)
_cell_measurement_temperature    84(2)
_cell_volume                     2407.4(9)
_diffrn_ambient_temperature      84(2)
_exptl_crystal_density_diffrn    1.554
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100320
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cl1 Cl 0.14229(3) 1.07377(7) 0.09734(4) 0.02628(17) Uani 1 1 d . . .
P1 P 0.06197(3) 0.93759(6) 0.12345(4) 0.01708(16) Uani 1 1 d . . .
P2 P 0.04073(3) 0.83348(6) -0.07086(4) 0.01771(16) Uani 1 1 d . . .
N1 N 0.05413(11) 0.8182(2) 0.04371(13) 0.0200(4) Uani 1 1 d . . .
N2 N -0.00930(10) 1.0285(2) 0.12583(13) 0.0191(4) Uani 1 1 d . . .
N3 N -0.00897(13) 0.6900(2) -0.12049(15) 0.0287(5) Uani 1 1 d . . .
N4 N -0.04664(13) 0.6323(2) -0.07114(17) 0.0316(5) Uani 1 1 d . . .
N5 N -0.08291(17) 0.5709(3) -0.0314(2) 0.0454(7) Uani 1 1 d . . .
N6 N 0.12006(12) 0.8103(2) -0.11026(15) 0.0267(4) Uani 1 1 d . . .
N7 N 0.15889(12) 0.7093(2) -0.07513(16) 0.0268(4) Uani 1 1 d . . .
N8 N 0.19900(14) 0.6220(3) -0.0474(2) 0.0378(6) Uani 1 1 d . . .
N9 N 0.09056(11) 0.8737(2) 0.23153(14) 0.0216(4) Uani 1 1 d . A .
H9 H 0.0746(16) 0.919(3) 0.269(2) 0.020(7) Uiso 1 1 d . . .
C1 C 0.14857(16) 0.7685(3) 0.27042(18) 0.0387(7) Uani 1 1 d D . .
C2A C 0.1057(3) 0.6241(5) 0.2519(3) 0.0486(9) Uani 0.744(6) 1 d PD A 1
H2AA H 0.0828 0.6139 0.1819 0.073 Uiso 0.744(6) 1 calc PR A 1
H2AB H 0.0669 0.6216 0.2888 0.073 Uiso 0.744(6) 1 calc PR A 1
H2AC H 0.1409 0.5472 0.2734 0.073 Uiso 0.744(6) 1 calc PR A 1
C3A C 0.1758(3) 0.7870(5) 0.3775(3) 0.0486(9) Uani 0.744(6) 1 d PD A 1
H3AA H 0.2058 0.8726 0.3908 0.073 Uiso 0.744(6) 1 calc PR A 1
H3AB H 0.2064 0.7063 0.4051 0.073 Uiso 0.744(6) 1 calc PR A 1
H3AC H 0.1331 0.7943 0.4076 0.073 Uiso 0.744(6) 1 calc PR A 1
C4A C 0.2094(3) 0.7661(6) 0.2152(3) 0.0486(9) Uani 0.744(6) 1 d PD A 1
H4AA H 0.2355 0.8562 0.2232 0.073 Uiso 0.744(6) 1 calc PR A 1
H4AB H 0.1874 0.7494 0.1456 0.073 Uiso 0.744(6) 1 calc PR A 1
H4AC H 0.2448 0.6910 0.2410 0.073 Uiso 0.744(6) 1 calc PR A 1
C2B C 0.1320(6) 0.6846(10) 0.3539(7) 0.0330(18) Uani 0.256(6) 1 d PD A 2
H2BA H 0.1177 0.7482 0.4010 0.050 Uiso 0.256(6) 1 calc PR A 2
H2BB H 0.1765 0.6318 0.3863 0.050 Uiso 0.256(6) 1 calc PR A 2
H2BC H 0.0910 0.6194 0.3283 0.050 Uiso 0.256(6) 1 calc PR A 2
C3B C 0.2117(5) 0.8743(10) 0.3317(7) 0.0330(18) Uani 0.256(6) 1 d PD A 2
H3BA H 0.2286 0.9372 0.2863 0.050 Uiso 0.256(6) 1 calc PR A 2
H3BB H 0.2541 0.8199 0.3687 0.050 Uiso 0.256(6) 1 calc PR A 2
H3BC H 0.1904 0.9297 0.3772 0.050 Uiso 0.256(6) 1 calc PR A 2
C4B C 0.1895(7) 0.7007(13) 0.2016(7) 0.0330(18) Uani 0.256(6) 1 d PD A 2
H4B1 H 0.1574 0.6303 0.1619 0.050 Uiso 0.256(6) 1 calc PR A 2
H4B2 H 0.2349 0.6556 0.2396 0.050 Uiso 0.256(6) 1 calc PR A 2
H4B3 H 0.2029 0.7721 0.1587 0.050 Uiso 0.256(6) 1 calc PR A 2
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
Cl1 P1 2.0687(9) . ?
P1 N1 1.582(2) . ?
P1 N2 1.583(2) . ?
P1 N9 1.606(2) . ?
P2 N2 1.568(2) 5_575 ?
P2 N1 1.5777(19) . ?
P2 N6 1.698(2) . ?
P2 N3 1.703(2) . ?
N2 P2 1.568(2) 5_575 ?
N3 N4 1.223(3) . ?
N4 N5 1.132(3) . ?
N6 N7 1.233(3) . ?
N7 N8 1.122(3) . ?
N9 C1 1.476(3) . ?
N9 H9 0.78(3) . ?
C1 C3A 1.481(4) . ?
C1 C4B 1.507(7) . ?
C1 C4A 1.509(5) . ?
C1 C2B 1.510(7) . ?
C1 C2A 1.581(5) . ?
C1 C3B 1.627(7) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
