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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/07/2310707.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_2310707
loop_
_publ_author_name
'Schiebel, P.'
'Prandl, W.'
'Papoular, R.'
'Paulus, W.'
_publ_section_title
;
 Almost Free Rotation of NH₃ Molecules in Crystals: Observation from a
 Maximum-Entropy Reconstruction of the Proton Density in
 [Co(NH₃)₆](PF₆)₂
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              189
_journal_page_last               197
_journal_paper_doi               10.1107/S0108767395011433
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Co F12 H18 N6 P2'
_chemical_name_systematic        '((N H3)6 Co) (P F6)2'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.753
_cell_length_b                   11.753
_cell_length_c                   11.753
_cell_volume                     1623.477
_citation_journal_id_ASTM        ACACEQ
_cod_data_source_file            Schiebel_ACACEQ_1996_1948.cif
_cod_data_source_block           H18Co1F12N6P2
_cod_original_formula_sum        'H18 Co1 F12 N6 P2'
_cod_database_code               2310707
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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
H2 H+1 0.2199 0.0705 -0.0397 0.25 0.0
P1 P+5 0.25 0.25 0.25 1 0.0
Co1 Co+2 0 0 0 1 0.0
H1 H+1 0.22 0 0.0804 0.25 0.0
F1 F-1 0.38655 0.25 0.25 1 0.0
N1 N-3 0.18708 0 0 1 0.0
