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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/09/2100933.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_2100933
loop_
_publ_author_name
'Zyss, J.'
'Pecaut, J.'
'Levy, J. P.'
'Masse, R.'
_publ_section_title
;
 Synthesis and crystal structure of guanidinium
 <small>L</small>-monohydrogentartrate: encapsulation of an optically
 nonlinear octupolar cation
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              334
_journal_page_last               342
_journal_paper_doi               10.1107/S0108768192008395
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C4 H5 O6,C1 H6 N3'
_chemical_formula_sum            'C5 H11 N3 O6'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.347(2)
_cell_length_b                   11.162(2)
_cell_length_c                   6.668(2)
_cell_volume                     844.5(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.1624
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             440
_cod_data_source_file            pa0280.cif
_cod_data_source_block           pa0280a
_cod_original_cell_volume        844.5(5)
_cod_database_code               2100933
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .3083(2) .6015(2) .9351(4)
N(2) .4089(2) .6572(2) .9606(3)
N(1) .3055(2) .4837(2) .9193(4)
N(3) .2092(2) .6629(2) .9195(4)
H(1) .236(2) .443(2) .912(3)
H(2) .3730(10) .452(2) .907(3)
H(3) .207(2) .736(2) .922(3)
H(4) .131(2) .626(2) .910(4)
H(5) .471(2) .612(2) .983(3)
H(6) .416(2) .728(2) .974(4)
C(2) .0258(2) .2907(2) 1.0151(3)
C(3) .1002(2) .1802(2) 1.0554(4)
C(4) .1272(2) .1161(2) .8564(4)
C(5) .2000(2) .0044(2) .8994(4)
O(1) -.08500(10) .27970(10) 1.0669(3)
O(2) .06720(10) .38020(10) .9401(3)
O(3) .04170(10) .10450(10) 1.1912(3)
O(4) .01970(10) .08930(10) .7599(3)
O(5) .15030(10) -.09420(10) .8959(3)
O(6) .30900(10) .01950(10) .9352(3)
H(7) .372(2) .146(2) .969(4)
H(8) .1740(10) .209(2) .100(3)
H(9) .1730(10) .167(2) .779(3)
H(10) .024(2) .027(2) .697(4)
H(11) .085(2) .074(2) .266(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(3) C(2) O(1) 114.3(2)
C(3) C(2) O(2) 121.8(2)
O(1) C(2) O(2) 123.9(2)
C(2) C(3) C(4) 109.7(2)
C(2) C(3) O(3) 109.9(2)
C(2) C(3) H(8) 105.0(10)
C(4) C(3) O(3) 111.7(2)
C(4) C(3) H(8) 105.0(10)
O(3) C(3) H(8) 115.0(10)
C(3) C(4) C(5) 109.1(2)
C(3) C(4) O(4) 108.6(2)
C(3) C(4) H(9) 108.0(10)
C(5) C(4) O(4) 112.4(2)
C(5) C(4) H(9) 108.0(10)
O(4) C(4) H(9) 111.0(10)
C(4) C(5) O(5) 118.5(2)
C(4) C(5) O(6) 117.0(2)
O(5) C(5) O(6) 124.4(2)
C(2) O(1) H(7) 109.0(10)
C(3) O(3) H(11) 112(2)
C(4) O(4) H(10) 111(2)
N(1) C(1) N(2) 120.2(2)
N(1) C(1) N(3) 119.4(2)
N(2) C(1) N(3) 120.4(2)
C(1) N(1) H(1) 121.0(10)
C(1) N(1) N(2) 113.0(10)
H(1) N(1) H(2) 124(2)
C(1) N(2) H(5) 116.0(10)
C(1) N(2) H(6) 125.0(10)
H(5) N(2) H(6) 118(2)
C(1) N(3) H(3) 123.0(10)
C(1) N(3) H(4) 124.0(10)
H(3) N(3) H(4) 114(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(2) C(3) 1.519(3)
C(2) O(1) 1.309(3)
C(2) O(2) 1.212(3)
C(3) C(4) 1.538(3)
C(3) O(3) 1.406(3)
C(3) H(8) 0.94(2)
C(4) C(5) 1.523(3)
C(4) O(4) 1.412(3)
C(4) H(9) 0.92(2)
C(5) O(5) 1.237(3)
C(5) O(6) 1.2710(10)
O(1) H(7) 0.99(2)
O(3) H(11) 0.78(2)
O(4) H(10) 0.81(3)
C(1) N(1) 1.320(3)
C(1) N(2) 1.311(3)
C(1) N(3) 1.321(3)
N(1) H(1) 0.920(10)
N(1) H(2) 0.85(2)
N(2) H(5) 0.88(2)
N(2) H(6) 0.80(2)
N(3) H(3) 0.82(2)
N(3) H(4) 0.98(2)
