#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/00/8100085.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_8100085
loop_
_publ_author_name
'Mi, Jin-Xiao'
'Zhou, Xi'
'Zhang, Hui'
'Mao, Shao-Yu'
'Zhao, Jing-Tai'
_publ_section_title
;
Crystal structure of dicesium aquapentachlorochromate(III), Cs₂
[CrCl₅(H₂O)]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              95
_journal_page_last               96
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'Cl10 Cr2 Cs4 H4 O2'
_chemical_formula_weight         1026.17
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4297(6)
_cell_length_b                   17.2341(11)
_cell_length_c                   8.0121(6)
_cell_measurement_temperature    295(2)
_cell_volume                     1025.90(13)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    3.322
_cod_original_formula_sum        'H4 Cl10 Cr2 Cs4 O2'
_cod_database_code               8100085
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'
'-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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.46826(4) 0.7500 0.03057(17) Uani 1 4 c d S . .
Cs2 Cs 0.0000 0.24639(4) 0.2500 0.03608(19) Uani 1 4 c d S . .
Cr1 Cr 0.5000 0.61625(7) 0.7500 0.0190(3) Uani 1 4 c d S . .
Cl1 Cl 0.0000 0.24975(12) 0.7500 0.0322(5) Uani 1 4 c d S . .
Cl2 Cl 0.27837(16) 0.61069(7) 0.54182(16) 0.0341(3) Uani 1 16 h d . . .
O1 O 0.5000 0.4972(4) 0.7500 0.0320(16) Uani 1 4 c d SD . .
H1 H 0.5000 0.473(5) 0.663(6) 0.03(2) Uiso 1 8 f d SD . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Cl2 3.4052(12) 9_566 ?
Cs1 Cl2 3.4052(12) 12_566 ?
Cs1 Cl2 3.4052(12) 2_565 ?
Cs1 Cl2 3.4052(12) 3_566 ?
Cs1 Cl2 3.6173(14) 10_557 ?
Cs1 Cl2 3.6173(14) . ?
Cs1 Cl2 3.6173(14) 4_556 ?
Cs1 Cl2 3.6173(14) 11 ?
Cs1 O1 3.7481(9) . ?
Cs1 O1 3.7481(9) 1_455 ?
Cs1 Cl1 3.766(2) . ?
Cs1 Cs1 4.1528(5) 9_567 ?
Cs2 Cl2 3.6229(14) 3_566 ?
Cs2 Cl2 3.6229(14) 9_566 ?
Cs2 Cl2 3.6229(14) 12_565 ?
Cs2 Cl2 3.6229(14) 2_564 ?
Cs2 Cl2 3.6943(13) 14_446 ?
Cs2 Cl2 3.6943(13) 8_545 ?
Cs2 Cl2 3.6943(13) 15_545 ?
Cs2 Cl2 3.6943(13) 5_445 ?
Cs2 Cl1 3.7154(3) 13_556 ?
Cs2 Cl1 3.7154(3) 13_456 ?
Cs2 Cl1 4.0065(3) . ?
Cs2 Cl1 4.0065(3) 1_554 ?
Cr1 O1 2.052(6) . ?
Cr1 Cl1 2.301(3) 5 ?
Cr1 Cl2 2.3458(12) . ?
Cr1 Cl2 2.3458(12) 4_656 ?
Cr1 Cl2 2.3458(12) 10_557 ?
Cr1 Cl2 2.3458(12) 11_655 ?
Cl1 Cr1 2.301(3) 5_445 ?
Cl1 Cs2 3.7154(3) 13_556 ?
Cl1 Cs2 3.7154(3) 13_456 ?
Cl1 Cs2 4.0065(3) 1_556 ?
Cl2 Cs1 3.4052(12) 9_566 ?
Cl2 Cs2 3.6229(14) 9_566 ?
Cl2 Cs2 3.6943(13) 5 ?
O1 Cs1 3.7481(9) 1_655 ?
O1 H1 0.81(2) . ?
