#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/71/2107116.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107116
loop_
_publ_author_name
'Olthof, R.'
_publ_section_title
;
 The Crystal Structure of Compounds with (P-N)n rings. VI.
 Fluoropentachlorocyclotriphosphazene
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2040
_journal_page_last               2045
_journal_volume                  25
_journal_year                    1969
_chemical_formula_sum            'Cl5 F N3 P3'
_chemical_name_systematic        'N3 P3 Cl5 F'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.289
_cell_length_b                   12.777
_cell_length_c                   6.038
_cell_volume                     1102.361
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Olthof_ACBCAR_1969_1152.cif
_cod_data_source_block           Cl5F1N3P3
_cod_original_formula_sum        'Cl5 F1 N3 P3'
_cod_database_code               2107116
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-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_occupancy
_atom_site_U_iso_or_equiv
F1 F-1 0.3228 0.25 0.5523 0.026 0.0
F3 F-1 0.5903 0.4348 0.8463 0.279 0.0
F4 F-1 0.6818 0.442 0.4068 0.154 0.0
Cl4 Cl-1 0.6818 0.442 0.4068 0.846 0.0
P2 P+1 0.5966 0.3567 0.5792 1 0.0
N1 N+1 0.6448 0.25 0.6303 1 0.0
F2 F-1 0.4106 0.25 0.1005 0.108 0.0
N2 N+1 0.4982 0.3551 0.465 1 0.0
P1 P+1 0.447 0.25 0.4116 1 0.0
Cl2 Cl-1 0.4106 0.25 0.1005 0.892 0.0
Cl1 Cl-1 0.3228 0.25 0.5523 0.974 0.0
Cl3 Cl-1 0.5903 0.4348 0.8463 0.721 0.0
