#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/00/8100084.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_8100084
loop_
_publ_author_name
'Mi, Jin-Xiao'
'Zhou, Xi'
'Zhang, Hui'
'Mao, Shao-Yu'
'Zhao, Jing-Tai'
_publ_section_title
;
Crystal structure of dirubidium aquapentachlorochromate(III), Rb₂
[CrCl₅(H₂O)]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              93
_journal_page_last               94
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'Cl5 Cr H2 O Rb2'
_chemical_formula_weight         418.21
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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                   13.8123(5)
_cell_length_b                   9.7705(4)
_cell_length_c                   7.1522(4)
_cell_measurement_temperature    295(2)
_cell_volume                     965.21(8)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.878
_cod_original_formula_sum        'H2 Cl5 Cr1 O1 Rb2'
_cod_database_code               8100084
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_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
Rb1 Rb 0.14543(3) -0.00065(4) 0.65109(5) 0.03013(12) Uani 1 8 d d . . .
Cr1 Cr 0.11028(6) 0.2500 0.18747(11) 0.01743(17) Uani 1 4 c d S . .
Cl1 Cl 0.24266(9) 0.2500 0.38769(17) 0.0217(2) Uani 1 4 c d S . .
Cl2 Cl 0.10353(7) 0.00958(8) 0.17849(14) 0.02790(19) Uani 1 8 d d . . .
Cl3 Cl 0.00690(9) 0.2500 0.4503(2) 0.0294(3) Uani 1 4 c d S . .
Cl4 Cl 0.21506(11) 0.2500 -0.06926(18) 0.0310(3) Uani 1 4 c d S . .
O1 O -0.0065(4) 0.2500 0.0158(8) 0.0398(12) Uani 1 4 c d S . .
H1 H -0.029(4) 0.185(5) -0.039(8) 0.032(12) Uiso 1 8 d d . . .
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
Rb1 Cl3 3.2997(10) 5_556 ?
Rb1 Cl4 3.3050(10) 1_556 ?
Rb1 Cl1 3.3449(9) 2 ?
Rb1 Cl1 3.3690(10) . ?
Rb1 Cl3 3.4235(11) . ?
Rb1 Cl2 3.4308(11) . ?
Rb1 Cl2 3.4741(11) 2 ?
Rb1 Cl4 3.4831(12) 2 ?
Rb1 Cl2 3.6494(11) 5_556 ?
Rb1 Cl2 3.8175(11) 1_556 ?
Rb1 Cr1 4.1507(8) . ?
Rb1 Cr1 4.1699(8) 2 ?
Cr1 O1 2.027(5) . ?
Cr1 Cl1 2.3225(14) . ?
Cr1 Cl4 2.3379(16) . ?
Cr1 Cl2 2.3517(8) . ?
Cr1 Cl2 2.3517(8) 8_565 ?
Cr1 Cl3 2.3608(17) . ?
Cr1 Rb1 4.1507(8) 8_565 ?
Cr1 Rb1 4.1699(8) 7_665 ?
Cr1 Rb1 4.1699(8) 2_554 ?
Cl1 Rb1 3.3449(9) 2_554 ?
Cl1 Rb1 3.3449(9) 7_665 ?
Cl1 Rb1 3.3690(9) 8_565 ?
Cl2 Rb1 3.4741(11) 2_554 ?
Cl2 Rb1 3.6494(11) 5_556 ?
Cl2 Rb1 3.8175(11) 1_554 ?
Cl3 Rb1 3.2997(10) 5_556 ?
Cl3 Rb1 3.2997(10) 4_556 ?
Cl3 Rb1 3.4235(11) 8_565 ?
Cl4 Rb1 3.3050(10) 1_554 ?
Cl4 Rb1 3.3050(10) 8_564 ?
Cl4 Rb1 3.4831(12) 7_665 ?
Cl4 Rb1 3.4831(12) 2_554 ?
O1 H1 0.81(5) . ?
