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#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/48/2004884.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004884
loop_
_publ_author_name
'Melzer, R.'
'Sonntag, R.'
'Knight, K. S.'
_publ_section_title
;
 Rb~3~H(SeO~4~)~2~ at 4K by Neutron Powder Diffraction
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1061
_journal_page_last               1063
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'H O8 Rb3 Se2'
_chemical_formula_sum            'H O8 Rb3 Se2'
_chemical_formula_weight         543.32
_chemical_name_systematic        Trirubidiumhydrogendiselenide
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'A 1 1 2/a'
_cell_angle_alpha                90.
_cell_angle_beta                 102.8246(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.38719(8)
_cell_length_b                   6.03925(2)
_cell_length_c                   15.29563(7)
_cell_measurement_reflns_used    'whole diffractogram'
_cell_measurement_temperature    4
_cell_measurement_theta_max      2.52
_cell_measurement_theta_min      0.66
_cell_volume                     935.572(9)
_computing_structure_refinement
'TF12LS (Mark 4.12) (David, Ibberson & Matthewman, 1992)'
_diffrn_measurement_device
'high-resolution powder diffractometer (HRPD) at ISIS'
_diffrn_measurement_method       'Measurement method: Neutron scattering'
_diffrn_reflns_number            1731
_exptl_crystal_density_diffrn    3.857
_exptl_crystal_description       powder
_refine_ls_number_parameters     46
_refine_ls_structure_factor_coef \c^2^
_[local]_cod_data_source_file    jz1057.cif
_[local]_cod_data_source_block   structure
_[local]_cod_cif_authors_sg_H-M  'A 2/a'
_cod_original_cell_volume        935.572
_cod_database_code               2004884
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,y,-z
-1/2+x,-y,+z
-x,1/2-y,1/2-z
3/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Rb(1) .25 .7561(7) 0 .0091(8) Rb
Rb(2) .6519(3) .7346(5) .1945(2) .0079(5) Rb
Se .4628(2) .2269(4) .11680(10) .0066(5) Se
O(1) .3995(4) .0160(6) .1572(2) .0096(8) O
O(2) .4427(3) .1767(5) .0065(2) .0085(6) O
O(3) .6213(3) .2418(6) .1547(2) .0084(6) O
O(4) .3882(3) .4570(6) .1283(2) .0108(8) O
H .009(2) .023(3) .0040(10) .015(3) H
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) Se O(2) . . 105.7(2) yes
O(1) Se O(3) . . 111.9(2) yes
O(1) Se O(4) . . 112.9(2) yes
O(2) Se O(3) . . 105.0(2) yes
O(2) Se O(4) . . 108.0(2) yes
O(3) Se O(4) . . 112.7(2) yes
O(2) H O(2) 3_555 4_655 173(2) yes
Se O(2) H . 3_555 110.1(8) yes
Se O(2) H . 4_655 103.4(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb(1) O(1)(x2) 3_565 3.000(4) yes
Rb(1) O(2)(x2) 3_565 3.222(5) yes
Rb(1) O(2)(x2) 4_565 3.241(4) yes
Rb(1) O(3)(x2) 4_565 2.964(3) yes
Rb(1) O(4)(x2) 3_555 2.815(4) yes
Rb(2) O(1) 1_565 3.070(5) yes
Rb(2) O(1) 4_665 3.140(5) yes
Rb(2) O(1) 5_655 2.874(5) yes
Rb(2) O(2) 2_665 3.060(4) yes
Rb(2) O(3) . 3.040(5) yes
Rb(2) O(3) 1_565 3.125(5) yes
Rb(2) O(3) 6_555 2.909(4) yes
Rb(2) O(4) . 3.179(4) yes
Rb(2) O(4) 4_665 3.080(5) yes
Rb(2) O(4) 5_665 3.390(5) yes
Se O(1) . 1.618(4) yes
Se O(2) . 1.680(4) yes
Se O(3) . 1.622(4) yes
Se O(4) . 1.619(4) yes
O(1) O(2) . 2.629(5) yes
O(1) O(3) . 2.685(5) yes
O(1) O(4) . 2.698(5) yes
O(2) O(3) . 2.620(5) yes
O(2) O(4) . 2.669(5) yes
O(3) O(4) . 2.698(5) yes
O(2) O(2) 2_655 2.473(4) yes
O(2) H 3_555 1.08(2) yes
O(2) H 4_655 1.39(2) yes
H H 2_555 0.34(3) yes
_journal_paper_doi 10.1107/S0108270195011085