#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101154.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_8101154
loop_
_publ_author_name
'Mudring, Anja-Verena'
'Jansen, Martin'
_publ_section_title
;
Crystal structure of tetrarubidium dichloride monooxide, Rb₄(Cl₂O)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              483
_journal_page_last               483
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         Rb4Cl2O
_chemical_formula_structural     'Rb4(Cl2 O)'
_chemical_formula_sum            'Cl2 O Rb4'
_chemical_formula_weight         429
_chemical_name_common            'rubidium chloride oxide'
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.521(3)
_cell_length_b                   9.521(3)
_cell_length_c                   9.521(3)
_cell_measurement_temperature    293(2)
_cell_volume                     863.1(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.573
_exptl_crystal_size_mid          0.08
_refine_diff_density_rms         0.096
_cod_original_formula_sum        'O Cl2 Rb4'
_cod_database_code               8101154
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/4, z+1/4, y+1/4'
'x+3/4, -z+1/4, -y+3/4'
'-x+1/4, -z+3/4, y+3/4'
'-x+3/4, z+3/4, -y+1/4'
'y, z, x'
'-y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'z+1/4, y+1/4, x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'z, x, y'
'-z, x+1/2, -y+1/2'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'y+1/4, x+1/4, z+1/4'
'-y+3/4, x+3/4, -z+1/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+1/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1, -z+1/2'
'-x+1/2, y+1, -z+1'
'-x+1, -y+1/2, z+1'
'x+3/4, z+3/4, y+3/4'
'x+5/4, -z+3/4, -y+5/4'
'-x+3/4, -z+5/4, y+5/4'
'-x+5/4, z+5/4, -y+3/4'
'y+1/2, z+1/2, x+1/2'
'-y+1, -z+1/2, x+1'
'y+1, -z+1, -x+1/2'
'-y+1/2, z+1, -x+1'
'z+3/4, y+3/4, x+3/4'
'-z+3/4, -y+5/4, x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'z+1/2, x+1/2, y+1/2'
'-z+1/2, x+1, -y+1'
'-z+1, -x+1/2, y+1'
'z+1, -x+1, -y+1/2'
'y+3/4, x+3/4, z+3/4'
'-y+5/4, x+5/4, -z+3/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+3/4, -x+5/4, z+5/4'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.0656(4) 0.0656(4) 0.0656(4) 0.115(4) Uani 1 d S . .
Cl2 Cl 0.3750 0.0000 0.2500 0.060(6) Uani 0.67 d SP . .
O2 O 0.3750 0.0000 0.2500 0.060(6) Uani 0.33 d SP . .
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 O2 3.121(4) 27_544 ?
Rb1 Cl2 3.121(4) 35_445 ?
Rb1 Cl2 3.121(4) 27_544 ?
Rb1 O2 3.121(4) 43_454 ?
Rb1 Cl2 3.121(4) 43_454 ?
Rb1 O2 3.486(5) 9 ?
Rb1 Cl2 3.486(5) 9 ?
Rb1 O2 3.486(5) 17 ?
Rb1 Cl2 3.486(5) 17 ?
Rb1 Cl2 3.486(5) . ?
Rb1 O2 3.486(5) . ?
Cl2 Rb1 3.121(4) 30_444 ?
Cl2 Rb1 3.121(4) 4 ?
Cl2 Rb1 3.121(4) 5 ?
Cl2 Rb1 3.121(4) 27_544 ?
Cl2 Rb1 3.486(5) 31_544 ?
Cl2 Rb1 3.486(5) 8_545 ?
Cl2 Rb1 3.486(5) 26_445 ?
O2 Rb1 3.121(4) 30_444 ?
O2 Rb1 3.121(4) 4 ?
O2 Rb1 3.121(4) 5 ?
O2 Rb1 3.121(4) 27_544 ?
O2 Rb1 3.486(5) 31_544 ?
O2 Rb1 3.486(5) 8_545 ?
O2 Rb1 3.486(5) 26_445 ?
