#------------------------------------------------------------------------------
#$Date: 2016-12-12 03:34:08 +0100 (lun 12 de dic de 2016) $
#$Revision: 189064 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/02/2020214.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_2020214
loop_
_publ_author_name
'Tebbe, K.F.'
_publ_section_title
;
 Tetraamminbis(tetraiodothallat(III))kupfer(II)
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              180
_journal_page_last               182
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'Cu H12 I8 N4 Tl2'
_chemical_name_systematic        'Cu (Tl I4)2 (N H3)4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.39
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.699
_cell_length_b                   13.997
_cell_length_c                   11.174
_cell_volume                     1198.818
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Tebbe_ACSCEE_1989_1767.cif
_cod_data_source_block           H12Cu1I8N4Tl2
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'H12 Cu1 I8 N4 Tl2'
_cod_database_code               2020214
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Cu1 Cu+2 0.5 0.5 0.5 1 0.0 0
N2 N-3 0.4359 0.4761 0.3225 1 0.0 3
Tl1 Tl+3 0.17215 0.19309 0.52367 1 0.0 0
I2 I-1 0.35817 0.17782 0.32398 1 0.0 0
I3 I-1 0.37989 0.12594 0.7192 1 0.0 0
I1 I-1 -0.15871 0.12311 0.48929 1 0.0 0
I4 I-1 0.14628 0.3907 0.56261 1 0.0 0
N1 N-3 0.3682 0.6255 0.4892 1 0.0 3
