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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/43/1524335.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_1524335
loop_
_publ_author_name
'Evans, R.S.'
'Hopcus, E.A.'
'Bordner, J.'
'Schreiner, A.F.'
_publ_section_title
;
 Molecular and crystal structures of halopentaamminerhodium(III)complexes,
 (Rh (N H3)5 Cl) Cl2 and (Rh (N H3)5 Br) Br2
;
_journal_name_full               'Journal of Crystal and Molecular Structure'
_journal_page_first              235
_journal_page_last               245
_journal_volume                  3
_journal_year                    1973
_chemical_formula_sum            'Br3 H15 N5 Rh'
_chemical_name_systematic        '(Rh (N H3)5 Br) Br2'
_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                   13.8
_cell_length_b                   10.83
_cell_length_c                   6.974
_cell_volume                     1042.292
_citation_journal_id_ASTM        JCMLB5
_cod_data_source_file            Evans_JCMLB5_1973_635.cif
_cod_data_source_block           H15Br3N5Rh1
_cod_original_formula_sum        'H15 Br3 N5 Rh1'
_cod_database_code               1524335
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
H8 H+1 0.78 0.25 0.214 1 0.0
H5 H+1 0.686 0.176 0.628 1 0.0
H7 H+1 0.469 0.324 0.109 1 0.0
N3 N-3 0.5107 0.25 0.097 1 0.0
N4 N-3 0.6018 0.0598 0.3255 1 0.0
Rh1 Rh+3 0.6046 0.25 0.3252 1 0.0
H2 H+1 0.54 0.034 0.365 1 0.0
H9 H+1 0.712 0.324 0.054 1 0.0
H3 H+1 0.611 0.032 0.19 1 0.0
N2 N-3 0.6999 0.25 0.5526 1 0.0
N1 N-3 0.7187 0.25 0.1365 1 0.0
Br1 Br-1 0.4668 0.25 0.5559 1 0.0
H1 H+1 0.653 0.032 0.412 1 0.0
Br2 Br-1 0.1475 0.5016 0.6541 1 0.0
H4 H+1 0.767 0.25 0.496 1 0.0
H6 H+1 0.55 0.25 -0.024 1 0.0
