#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/07/8100716.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100716
loop_
_publ_author_name
'Andrade, L. C. R.'
'Costa, M.M.R.'
'Paixão, J.A.'
'Agostinho Moreira, J.'
'Santos, M.L.'
'Chaves, M.R.'
'Almeida, A.'
_publ_section_title
;
Crystal structure of diglycine hydroxylammonium chloride, (C₂H₅NO₂)
₂[NH₃(OH)]Cl
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              433
_journal_page_last               434
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'N H3 OH 1+, Cl 1-,2(C2 H5 N1 O2)'
_chemical_formula_structural     '(C2 H5 N1 O2)2 [NH3 (OH)]Cl'
_chemical_formula_sum            'C4 H14 Cl N3 O5'
_chemical_formula_weight         219.63
_chemical_name_common            'diglycine hydroxylammonium chloride'
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 99.290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3043(7)
_cell_length_b                   23.320(2)
_cell_length_c                   7.4900(10)
_cell_measurement_temperature    293(2)
_cell_volume                     914.34(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.595
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100716
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5297(2) 0.17712(5) 0.21063(15) 0.0281(3) Uani 1 4 e d . . .
O2 O 0.5685(3) 0.16319(6) 0.50723(16) 0.0348(3) Uani 1 4 e d . . .
C1 C 0.6400(3) 0.18387(7) 0.3715(2) 0.0225(3) Uani 1 4 e d . . .
C2 C 0.8822(3) 0.21940(7) 0.4035(2) 0.0237(3) Uani 1 4 e d . . .
H2A H 0.872(4) 0.2465(9) 0.496(3) 0.029(5) Uiso 1 4 e d . . .
H2B H 1.026(4) 0.1952(8) 0.443(3) 0.023(5) Uiso 1 4 e d . . .
N1 N 0.9315(3) 0.25046(6) 0.24086(19) 0.0240(3) Uani 1 4 e d . . .
H1A H 0.914(4) 0.2295(10) 0.150(3) 0.036(6) Uiso 1 4 e d . . .
H1B H 1.093(4) 0.2643(9) 0.258(3) 0.031(5) Uiso 1 4 e d . . .
H1C H 0.832(4) 0.2819(10) 0.222(3) 0.032(5) Uiso 1 4 e d . . .
O1' O 0.9014(2) 0.19070(5) 0.89434(16) 0.0264(3) Uani 1 4 e d . . .
O2' O 1.1685(2) 0.14518(5) 0.74063(17) 0.0289(3) Uani 1 4 e d . . .
C1' C 0.9805(3) 0.14721(7) 0.8235(2) 0.0214(3) Uani 1 4 e d . . .
C2' C 0.8451(3) 0.09041(7) 0.8383(2) 0.0258(3) Uani 1 4 e d . . .
H2A' H 0.786(4) 0.0782(10) 0.725(3) 0.036(6) Uiso 1 4 e d . . .
H2B' H 0.955(4) 0.0643(10) 0.900(3) 0.035(5) Uiso 1 4 e d . . .
N1' N 0.6299(3) 0.09663(7) 0.9392(2) 0.0270(3) Uani 1 4 e d . . .
H1A' H 0.653(5) 0.1246(12) 1.011(4) 0.051(7) Uiso 1 4 e d . . .
H1B' H 0.621(5) 0.0666(13) 0.995(4) 0.061(8) Uiso 1 4 e d . . .
H1C' H 0.488(6) 0.1036(11) 0.868(4) 0.052(7) Uiso 1 4 e d . . .
N3 N 0.2004(3) 0.07692(7) 0.3864(2) 0.0298(3) Uani 1 4 e d . . .
H1 H 0.063(4) 0.0552(10) 0.394(3) 0.033(5) Uiso 1 4 e d . . .
H2 H 0.222(4) 0.0982(11) 0.483(3) 0.039(6) Uiso 1 4 e d . . .
H3 H 0.343(5) 0.0554(10) 0.376(3) 0.043(6) Uiso 1 4 e d . . .
O3 O 0.1448(3) 0.11096(6) 0.22974(18) 0.0362(3) Uani 1 4 e d . . .
H31 H 0.285(6) 0.1331(13) 0.225(4) 0.077(10) Uiso 1 4 e d . . .
Cl Cl 0.67813(8) 0.010093(18) 0.28560(6) 0.03204(14) Uani 1 4 e d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2618(19) . ?
O2 C1 1.238(2) . ?
C1 C2 1.515(2) . ?
C2 N1 1.476(2) . ?
C2 H2A 0.95(2) . ?
C2 H2B 0.96(2) . ?
N1 H1A 0.83(2) . ?
N1 H1B 0.91(2) . ?
N1 H1C 0.90(2) . ?
O1' C1' 1.2481(19) . ?
O2' C1' 1.2576(19) . ?
C1' C2' 1.519(2) . ?
C2' N1' 1.474(2) . ?
C2' H2A' 0.90(2) . ?
C2' H2B' 0.92(2) . ?
N1' H1A' 0.84(3) . ?
N1' H1B' 0.82(3) . ?
N1' H1C' 0.86(3) . ?
N3 O3 1.4081(19) . ?
N3 H1 0.90(2) . ?
N3 H2 0.87(2) . ?
N3 H3 0.92(3) . ?
O3 H31 0.91(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122364
