#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051226.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_7051226
_journal_name_full  'New Journal of Chemistry'
_journal_year      2001
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
loop_
_publ_author_name
'Braga, Dario'
'Cojazzi, Gianna'
'Grepioni, F.'
'Maini, Lucia'
_chemical_name_common  'Rubidium rhodizonate'
_chemical_formula_sum   'C6 O6 Rb2'
_chemical_formula_weight  339.00
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
_cell_length_a  12.522(4)
_cell_length_b  8.354(4)
_cell_length_c  3.761(3)
_cell_angle_alpha  90.0
_cell_angle_beta  96.93(5)
_cell_angle_gamma  90.0
_cell_volume  390.6(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  223(2)
_exptl_crystal_density_diffrn  2.883
_diffrn_ambient_temperature  223(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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.16195(5) 0.5000 0.0822(2) 0.0266(3) Uani 1 2 d S . .
O1 O 0.0000 0.3267(7) 0.5000 0.0307(12) Uani 1 2 d S . .
O2 O 0.1653(3) 0.1606(5) 0.2594(12) 0.0331(9) Uani 1 1 d . . .
C1 C 0.0000 0.1768(9) 0.5000 0.0198(13) Uani 1 2 d S . .
C2 C 0.0889(3) 0.0879(5) 0.3714(12) 0.0194(10) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rb1 0.0267(4) 0.0263(4) 0.0266(5) 0.000 0.0030(3) 0.000
O1 0.036(3) 0.022(3) 0.035(3) 0.000 0.006(2) 0.000
O2 0.0324(18) 0.026(2) 0.043(2) 0.002(2) 0.0111(16) -0.0046(16)
C1 0.020(3) 0.020(3) 0.018(3) 0.000 -0.003(2) 0.000
C2 0.0203(19) 0.023(2) 0.015(2) -0.0026(19) -0.0007(17) -0.0017(18)
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 2.909(4) . ?
Rb1 O2 2.914(4) 6_565 ?
Rb1 O2 2.965(4) 4 ?
Rb1 O2 2.968(4) 7 ?
Rb1 O1 3.072(3) . ?
Rb1 O1 3.075(3) 5_566 ?
Rb1 O1 3.147(3) 5_565 ?
Rb1 O1 3.155(3) 1_554 ?
Rb1 O2 3.360(5) 7_556 ?
Rb1 O2 3.368(5) 4_556 ?
Rb1 C2 3.596(5) 7_556 ?
Rb1 C2 3.600(5) 4_556 ?
O1 C1 1.252(9) . ?
O1 Rb1 3.075(3) 5_566 ?
O1 Rb1 3.147(3) 5_565 ?
O1 Rb1 3.155(3) 1_556 ?
O2 C2 1.248(6) . ?
O2 Rb1 2.968(4) 7 ?
O2 Rb1 3.360(5) 7_556 ?
C1 C2 1.468(5) 2_556 ?
C1 C2 1.468(5) . ?
C2 C2 1.469(9) 6 ?
C2 Rb1 3.596(5) 7_556 ?
_cod_database_code 7051226