#------------------------------------------------------------------------------
#$Date: 2016-12-12 00:03:57 +0100 (lun 12 de dic de 2016) $
#$Revision: 189055 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/14/4031424.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_4031424
loop_
_publ_author_name
'Clegg, W.'
_publ_section_title
;
 Deviations from ideal trigonal-bipyramidal geometry in the (Hg
 Cl5)(3-)-anion. Crystal structure of two complex salts.
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              593
_journal_page_last               595
_journal_volume                  1982
_journal_year                    1982
_chemical_formula_sum            'Cl5 Co H18 Hg N6'
_chemical_name_systematic        'Co (N H3)6 Hg Cl5'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.7
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.444
_cell_length_b                   7.705
_cell_length_c                   11.357
_cell_volume                     703.920
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            Clegg_JCDTBI_1982_946.cif
_cod_data_source_block           H18Cl5Co1Hg1N6
_cod_original_cell_volume        703.9197
_cod_original_formula_sum        'H18 Cl5 Co1 Hg1 N6'
_cod_database_code               4031424
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
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
_atom_site_attached_hydrogens
Co1 Co+3 0.2582 0.25 0.7443 1 0.0 0
N3 N-3 0.4974 0.25 0.8329 1 0.0 3
N4 N-3 0.021 0.25 0.6562 1 0.0 3
N1 N-3 0.2248 0.0718 0.8567 1 0.0 3
Cl4 Cl-1 0.3066 -0.015 0.3331 1 0.0 0
Cl2 Cl-1 0.4894 0.25 0.1231 1 0.0 0
Cl3 Cl-1 -0.0141 0.25 0.0248 1 0.0 0
N2 N-3 0.2899 0.074 0.6303 1 0.0 3
Hg1 Hg+2 0.2101 0.25 0.2173 1 0.0 0
Cl1 Cl-1 -0.0379 0.25 0.363 1 0.0 0
