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#$Date: 2023-05-16 11:05:35 +0300 (Tue, 16 May 2023) $
#$Revision: 283803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/11/2101162.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_2101162
loop_
_publ_author_name
'Brożek, Z.'
'Mucha, D.'
'Stadnicka, K.'
_publ_section_title
;
 X-ray Rietveld structure determination of ammonium Rochelle salt at
 120 (paraelectric phase) and 100 K (ferroelectric phase)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1107/S0108768194000479
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C4 H16 N Na O10'
_chemical_formula_weight         261.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb (x+1/4,y,z)'
_space_group_name_H-M_alt        'P 1 21 1 (a-1/4,b,c)'
_cell_angle_alpha                90
_cell_angle_beta                 91.03920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1252(2)
_cell_length_b                   14.4144(2)
_cell_length_c                   6.19890(10)
_cell_volume                     1083.25(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54056
_cod_data_source_file            ab0318.cif
_cod_data_source_block           ab0318b
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-05

 Correcting the space group by changing it from 'P 1 21 1' to
 'P 1 21 1 (a-1/4,b,c)' after consulting the original publication.

 Antanas Vaitkus,
 2018-02-05
;
_cod_original_cell_volume        1083.20(10)
_cod_database_code               2101162
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
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_attached_hydrogens
_atom_site_U_iso_or_equiv
Na(A) .725(2) .496(2) .502(3) 0 .023(4)
O(1A) .630(2) .616(2) .342(5) 0 .028(7)
O(2A) .707(2) .701(2) .096(4) 0 .039(7)
O(3A) .670(3) .854(2) .304(5) 1 .038(6)
O(4A) .800(2) .747(2) .666(4) 1 .036(7)
O(5A) .740(2) .909(2) .829(5) 0 .040(8)
O(6A) .565(2) .869(2) .838(5) 0 .065(9)
C(1A) .663(4) .6940(10) .277(5) 0 .060(10)
C(2A) .636(3) .7750(10) .425(5) 1 .030(10)
C(3A) .685(2) .768(2) .651(4) 1 .050(10)
C(4A) .664(2) .854(2) .786(8) 0 .080(10)
O(3WA) .432(2) .699(2) .953(5) 2 .049(8)
O(4WA) .738(2) .542(2) .875(5) 2 .017(6)
O(5WA) .434(3) .591(2) .585(5) 2 .059(8)
O(6WA) .396(3) .920(2) .524(2) 2 .017(6)
N(1) .517(3) .010(3) .129(5) 4 .070(10)
N(2) .495(4) .490(3) .060(6) 4 .034(8)
Na(B) .277(2) .5050(10) .516(3) 0 .050(5)
O(1B) .360(2) .3870(10) .359(4) 0 .045(8)
O(2B) .282(2) .302(2) .106(4) 0 .077(9)
O(3B) .324(2) .1500(10) .312(4) 1 .022(6)
O(4B) .194(2) .251(2) .615(4) 1 .034(7)
O(5B) .261(2) .0950(10) .806(6) 0 .030(7)
O(6B) .438(2) .1450(10) .847(6) 0 .046(7)
C(1B) .336(4) .3080(10) .280(5) 0 .050(10)
C(2B) .373(2) .2270(10) .421(3) 1 .022(9)
C(3B) .309(2) .2310(10) .630(3) 1 .070(10)
C(4B) .335(2) .1570(10) .801(8) 0 .025(9)
O(3WB) .572(2) .290(2) .952(5) 2 .028(7)
O(4WB) .272(2) .475(2) .887(5) 2 .068(9)
O(5WB) .590(2) .370(2) .551(5) 2 .065(8)
O(6WB) .610(3) .074(2) .553(6) 2 .019(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1A) C(1A) O(2A) 120(2)
O(1A) C(1A) C(2A) 115(3)
O(2A) C(1A) C(2A) 125(2)
O(3A) C(2A) C(1A) 103(2)
O(3A) C(2A) C(3A) 115(2)
O(4A) C(3A) C(2A) 116(2)
O(4A) C(3A) C(4A) 108(2)
C(1A) C(2A) C(3A) 115(2)
C(2A) C(3A) C(4A) 113(2)
O(5A) C(4A) O(6A) 123(3)
O(5A) C(4A) C(3A) 120(3)
O(6A) C(4A) C(3A) 117(3)
O(1B) C(1B) O(2B) 121(2)
O(1B) C(1B) C(2B) 114(2)
O(2B) C(1B) C(2B) 125(2)
O(3B) C(2B) C(1B) 102(2)
O(3B) C(2B) C(3B) 103(2)
O(4B) C(3B) C(2B) 118(2)
O(4B) C(3B) C(4B) 112(2)
C(1B) C(2B) C(3B) 108(2)
C(2B) C(3B) C(4B) 118(2)
O(5B) C(4B) O(6B) 126(2)
O(5B) C(4B) C(3B) 112(2)
O(6B) C(4B) C(3B) 116(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1A) C(1A) 1.26(4)
O(2A) C(1A) 1.26(6)
O(3A) C(2A) 1.42(4)
O(4A) C(3A) 1.43(4)
O(5A) C(4A) 1.25(4)
O(6A) C(4A) 1.26(4)
C(1A) C(2A) 1.54(4)
C(2A) C(3A) 1.52(4)
C(3A) C(4A) 1.52(4)
O(1B) C(1B) 1.26(3)
O(2B) C(1B) 1.26(4)
O(3B) C(2B) 1.42(3)
O(4B) C(3B) 1.42(4)
O(5B) C(4B) 1.27(3)
O(6B) C(4B) 1.29(4)
C(1B) C(2B) 1.53(3)
C(2B) C(3B) 1.52(3)
C(3B) C(4B) 1.53(4)
