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#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$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_paper_doi               10.1107/S0108270195011085
_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
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_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_depositor_comments
;

  Updating the extended H-M symbol to be consistent with the cell
  angles provided, and adding the full symmetry operator list (the
  original incomplete symop list is consisten with the described
  spacegroup and yields this spacegroup upon combining all possible
  symop multiplications).

  After this change the computation of the summary composition yields
  the same formula as in the title of the paper, which makes sense
  (the provided _chemical_formula_sum seems to lack one hydrogen).

  Saulius Gra\<zulis
  2014-06-18

;
_cod_original_cell_volume        935.572
_cod_database_code               2004884
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+0.5,y,-z
x,y+0.5,z+0.5
-x+0.5,y+0.5,-z+0.5
-x,-y,-z
x+0.5,-y,z
-x,-y+0.5,-z+0.5
x+0.5,-y+0.5,z+0.5
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