#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/01/2000142.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_2000142
loop_
_publ_author_name
'Fawcett, S. M.'
'Sawyer, L.'
'Blake, A. J.'
_publ_section_title
;
 Structure of β-ammoniumpropionitrile hemifumarate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2569
_journal_page_last               2572
_journal_paper_doi               10.1107/S0108270191004420
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C3 H7 N2,0.5(C4 H2 O4)'
_chemical_formula_sum            'C5 H8 N2 O2'
_chemical_formula_weight         128.12
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.08(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.163(2)
_cell_length_b                   23.472(13)
_cell_length_c                   5.458(3)
_cell_volume                     656.4(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54179
_exptl_absorpt_coefficient_mu    0.819
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             272
_cod_data_source_file            li0070.cif
_cod_data_source_block           li0070a
_cod_original_cell_volume        656.4
_cod_database_code               2000142
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .0267(9) .78228(15) .5142(8) .099(3)
C1 .0040(8) .73423(18) .4997(8) .069(3)
C2 -.0297(8) .67255(16) .4806(9) .065(3)
C3 .2254(7) .64112(15) .5117(7) .050(2)
N3 .1755(5) .57952(11) .4687(5) .0410(16)
O41 .0465(4) .42362(9) .0163(4) .0470(14)
O42 .2958(4) .45391(9) .3495(4) .0463(14)
C4 .2400(6) .45094(12) .1168(5) .0356(18)
C5 .4078(6) .48187(13) -.0421(5) .00356(17)
H21 -.149(8) .6574(19) .617(7) .116(18)
H22 -.138(7) .6610(18) .308(5) .098(15)
H31 .324(7) .6478(17) .692(4) .090(14)
H32 .355(6) .6540(15) .382(6) .073(12)
H301 .045(7) .5669(18) .594(7) .099(15)
H302 .351(5) .5575(14) .530(7) .075(12)
H303 .126(13) .567(3) .282(5) .20(3)
H5 .382(7) .4737(14) -.232(4) .068(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.136(6)
C1 C2 1.460(6)
C2 H21 1.08(4)
C2 H22 1.07(4)
C2 C3 1.501(5)
C3 H31 1.06(3)
C3 H32 1.07(3)
C3 N3 1.482(5)
N3 H301 1.06(4)
N3 H302 1.06(3)
N3 H303 1.06(6)
O41 C4 1.255(4)
O42 C4 1.269(4)
C4 C5 1.488(4)
C5 H5 1.05(3)
C5 C5' 1.317(4)
