#------------------------------------------------------------------------------
#$Date: 2016-12-12 15:02:45 +0100 (lun 12 de dic de 2016) $
#$Revision: 189075 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/37/4343769.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_4343769
loop_
_publ_author_name
'Engel, P.'
'Guedel, H.U.'
_publ_section_title
;
 Crystal structure and polarized electronic spectrum of
 mue-hydroxo-bis(pentaaminechromium) chloride dihydrate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1589
_journal_page_last               1593
_journal_volume                  16
_journal_year                    1977
_chemical_formula_sum            'Cl5 Cr2 H35 N10 O3'
_chemical_name_systematic        '(O H (Cr (N H3)5)2) Cl5 (H2 O)2'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 128.1
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.656
_cell_length_b                   7.36
_cell_length_c                   16.718
_cell_volume                     2290.563
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Engel_INOCAJ_1977_581.cif
_cod_data_source_block           H35Cl5Cr2N10O3
_cod_original_formula_sum        'H35 Cl5 Cr2 N10 O3'
_cod_database_code               4343769
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-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
Cl3 Cl-1 0.394 0.1146 0.3512 1 0.0 0
O3 O-2 0.2368 0.2995 0.2267 0.3 0.0 2
O2 O-2 0.1073 0.1016 0.1582 0.7 0.0 2
N5 N-3 0.3558 0.2176 0.1327 1 0.0 3
Cl2 Cl-1 0.2941 0.4673 0.4576 1 0.0 0
N1 N-3 0.4357 0.2217 0.0486 1 0.0 3
O1 O-2 0.5 0.0758 0.25 1 0.0 0
N2 N-3 0.4626 -0.168 0.0881 1 0.0 3
N4 N-3 0.3798 -0.1704 0.1692 1 0.0 3
N3 N-3 0.3147 -0.0206 -0.0332 1 0.0 3
Cl1 Cl-1 0.5 0.4988 0.25 1 0.0 0
H1 H+1 0.5 0.211 0.25 1 0.0 0
Cr1 Cr+3 0.41058 0.02555 0.11247 1 0.0 0
