#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101076.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_2101076
loop_
_publ_author_name
'Brożek, Z.'
'Stadnicka, K.'
_publ_section_title
;
 Structure of sodium ammonium (+)-tartrate tetrahydrate at 200, 151 and
 120 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              59
_journal_page_last               68
_journal_paper_doi               10.1107/S0108768193005105
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C4 H16 N1 Na1 O10'
_chemical_formula_sum            'C4 H16 N Na O10'
_chemical_formula_weight         261.16
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.065(6)
_cell_length_b                   14.346(7)
_cell_length_c                   6.182(3)
_cell_volume                     1070.0(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.72
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             552
_cod_data_source_file            ab0306.cif
_cod_data_source_block           ab0306c
_cod_original_cell_volume        1070.0(10)
_cod_original_formula_sum        'C4 H16 N1 Na1 O10'
_cod_database_code               2101076
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na .73013(7) .49153(6) .51326(15) .0206(2)
O(1) .62140(10) .61020(10) .3492(3) .0216(3)
O(2) .71050(10) .70180(10) .1133(3) .0238(4)
O(3) .67290(10) .85600(10) .3239(3) .0215(3)
O(4) .79540(10) .73730(10) .6311(3) .0220(3)
O(5) .72960(10) .90360(10) .8191(3) .0259(3)
O(6) .55410(10) .85840(10) .8391(3) .0269(4)
C(1) .6563(2) .68870(10) .2812(3) .0151(4)
C(2) .6310(2) .7726(2) .4205(3) .0166(4)
C(3) .6805(2) .76290(10) .6436(4) .0186(4)
C(4) .6524(2) .84840(10) .7790(3) .0185(4)
N(1) .5000 .0000 .1416(4) .0253(4)
N(2) .5000 .5000 .0450(5) .0399(5)
O(3W) .43420(10) .70080(10) .9547(3) .0429(4)
O(4W) .73950(10) .54050(10) .8759(3) .0312(4)
O(5W) .42350(10) .60660(10) .5644(4) .0450(4)
O(6W) .39080(10) .91630(10) .5226(3) .0267(3)
H(C2) .5420(10) .7860(10) .4290(10) 22.0(10)
H(C3) .6550(10) .7100(10) .7000(10) 20.0(10)
H(03) .7320(10) .8470(10) .2300(10) 50.0(10)
H(04) .8300(10) .7890(10) .6260(10) 48.0(10)
H(3W1) .4670(10) .7730(10) .9240(10) 65.0(10)
H(3W2) .3620(10) .7190(10) .9530(10) 59.0(10)
H(4W1) .7360(10) .5890(10) .9480(10) 19.0(10)
H(4W2) .7760(10) .5130(10) .9640(10) 49.0(10)
H(5W1) .4380(10) .6420(10) .6920(10) 42.0(10)
H(5W2) .4850(10) .6140(10) .5190(10) 33.0(10)
H(6W1) .4470(10) .9120(10) .6350(10) 26.0(10)
H(6W2) .3630(10) .8640(10) .4940(10) 20.0(10)
H(N11) .5580(10) .0210(10) .1830(10) 63.0(10)
H(N12) .4730(10) .0610(10) .0420(10) 33.0(10)
H(N21) .5490(10) .4480(10) .0010(10) 66.0(10)
H(N22) .5460(10) .5320(10) .1030(10) 54.0(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) C(1) O(2) 125.8(3)
O(1) C(1) C(2) 116.4(2)
O(2) C(1) C(2) 117.8(2)
O(3) C(2) C(1) 110.6(2)
O(3) C(2) C(3) 108.7(2)
O(4) C(3) C(2) 110.7(2)
O(4) C(3) C(4) 112.2(2)
C(1) C(2) C(3) 111.7(2)
C(2) C(3) C(4) 110.0(2)
O(5) C(4) O(6) 125.2(3)
O(5) C(4) C(3) 116.9(2)
O(6) C(4) C(3) 117.8(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.272(3)
O(2) C(1) 1.245(2)
O(3) C(2) 1.429(3)
O(4) C(3) 1.412(3)
O(5) C(4) 1.251(3)
O(6) C(4) 1.256(3)
C(1) C(2) 1.510(3)
C(2) C(3) 1.515(3)
C(3) C(4) 1.522(3)
