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#$Date: 2022-09-26 23:45:58 +0100 (Mon, 26 Sep 2022) $
#$Revision: 278197 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/09/2100901.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_2100901
loop_
_publ_author_name
'Makarova, I. P.'
_publ_section_title
;
 Thermal vibrations of atoms and phase transition in RbHSeO~4~ and
 NH~4~HSeO~4~ single crystals
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.1107/S010876819200613X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'H5 N O4 Se'
_chemical_formula_weight         161.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'B 2'
_space_group_name_H-M_alt        'B 1 1 2'
_symmetry_space_group_name_Hall  'B 2'
_symmetry_space_group_name_H-M   'B 1 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                102.59(3)
_cell_formula_units_Z            6
_cell_length_a                   19.754(8)
_cell_length_b                   4.6070(10)
_cell_length_c                   7.550(2)
_cell_volume                     670.6(4)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.1674
_exptl_crystal_F_000             468
_cod_data_source_file            sh0005.cif
_cod_data_source_block           sh0005e
_cod_original_cell_volume        670.5(4)
_cod_original_formula_sum        'H5 N1 O4 Se1'
_cod_database_code               2100901
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,y,z+1/2
4 -x+1/2,-y,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .0 .0 .4810(9)
N(2) .16500(10) .5728(8) .0880(8)
Se(1) .0 .0 .0
Se(2) .16760(10) .6991(7) .5784(7)
O(1) .0301(3) .2840(10) .8634(9)
O(2) .0635(3) .9410(10) .1174(9)
O(3) .1939(3) .4680(10) .7130(9)
O(4) .2312(3) .9050(10) .4742(10)
O(5) .1314(3) .9180(10) .7160(10)
O(6) .1047(3) .5330(10) .4527(10)
H(1)2 .003(2) .451(3) .871(3)
H(1)1 .0 .5 .871(3)
H(2) .1564(5) .134(2) .709(2)
H(3) .0310(10) .906(8) .413(4)
H(4) .0320(10) .162(5) .520(4)
H(5) .177(3) .511(10) .969(3)
H(6) .1430(10) .394(9) .134(6)
H(7) .1330(10) .695(6) .090(6)
H(8) .2080(10) .643(9) .138(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) H(1) O(1'') 172(2)
O(3') H(2) O(5) 176.0(10)
O(1) Se(1) O(1') 103.8(4)
O(1) Se(1) O(2) 108.3(3)
O(2) Se(1) O(2') 113.0(4)
O(1) Se(1) O(2') 111.5(2)
O(3) Se(2) O(4) 111.8(4)
O(3) Se(2) O(5) 103.9(3)
O(3) Se(2) O(6) 112.1(3)
O(4) Se(2) O(5) 108.9(3)
O(4) Se(2) O(6) 114.4(4)
O(5) Se(2) O(6) 104.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) H(1) 1.030(10)
O(5) H(2) 1.011(9)
Se(1) O(1) 1.670(5)
Se(1) O(2) 1.607(5)
Se(2) O(3) 1.636(5)
Se(2) O(4) 1.606(5)
Se(2) O(5) 1.709(5)
Se(2) O(6) 1.616(6)