#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/03/8100337.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_8100337
loop_
_publ_author_name
'Noll, Andrea'
'Müller, Ulrich'
_publ_section_title
;
Crystal structure of 1-[[(Z)-1-chloroethylidene]-amino]-ethaneiminium 
chloride, [CH₃ClNCNH₂CH₃]Cl
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              216
_journal_page_last               216
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C2 H3 N H2 C N C2 Cl H3'
_chemical_formula_structural     '[CH3 ClNCNH2 CH3]Cl'
_chemical_formula_sum            'C4 H8 Cl2 N2'
_chemical_formula_weight         155.03
_space_group_IT_number           19
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.828(2)
_cell_length_b                   10.497(3)
_cell_length_c                   14.830(4)
_cell_measurement_temperature    193(2)
_cell_volume                     751.6(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.352
_refine_diff_density_rms         0.083
_cod_database_code               8100337
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.2166(5) 0.6079(2) -0.0339(1) 0.0469(6) Uani 1 d . . .
Cl2 Cl -0.0066(5) 0.3715(2) 0.1857(1) 0.0337(5) Uani 1 d . . .
C1 C 0.4153(14) 0.6268(6) 0.1730(4) 0.025(2) Uani 1 d . . .
C2 C 0.521(2) 0.6143(7) 0.2659(4) 0.037(2) Uani 1 d . . .
H2A H 0.657 0.5478 0.2681 0.055 Uiso 1 calc R . .
H2B H 0.370 0.5937 0.3057 0.055 Uiso 1 calc R . .
H2C H 0.603 0.6933 0.2844 0.055 Uiso 1 calc R . .
N1 N 0.231(2) 0.7122(6) 0.1539(5) 0.032(2) Uani 1 d . . .
H1A H 0.17(2) 0.769(8) 0.203(6) 0.06(3) Uiso 1 d . . .
H1B H 0.17(2) 0.715(6) 0.100(5) 0.01(2) Uiso 1 d . . .
N2 N 0.522(2) 0.6431(4) 0.1118(4) 0.027(1) Uani 1 d . . .
C3 C 0.435(2) 0.5210(6) 0.0244(5) 0.027(2) Uani 1 d . . .
C4 C 0.564(2) 0.4035(7) -0.0138(5) 0.046(2) Uani 1 d . . .
H4A H 0.501 0.3911 -0.0745 0.070 Uiso 1 calc R . .
H4B H 0.514 0.3313 0.0222 0.070 Uiso 1 calc R . .
H4C H 0.762 0.4128 -0.0138 0.070 Uiso 1 calc R . .
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
Cl1 C3 1.640(7) . ?
C1 N1 1.296(9) . ?
C1 N2 1.364(8) . ?
C1 C2 1.474(9) . ?
N2 C3 1.383(9) . ?
C3 C4 1.495(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653812
