#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/86/2008688.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_2008688
loop_
_publ_author_name
'Steiner, Thomas'
'Schreurs, Antoine M. M.'
'Kroon, Jan'
_publ_section_title
;
Tris(prop-2-ynyl)ammonium chloride
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1156
_journal_page_last               1168
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C9 H10 N^+^, Cl^-^'
_chemical_formula_sum            'C9 H10 Cl N'
_chemical_formula_weight         167.63
_chemical_name_common            'tripropargylammonium chloride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.730(5)
_cell_length_b                   11.334(3)
_cell_length_c                   13.848(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2035.7(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.094
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008688
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cl1 0.38482(4) 0.74354(5) 0.12513(4) 0.05168(17) Uani d . 1 . . Cl
Cl2 0.87873(4) 0.76782(5) 0.13116(4) 0.05027(16) Uani d . 1 . . Cl
N1 0.60399(14) 0.75195(15) 0.12735(13) 0.0420(4) Uani d . 1 . . N
H1 0.534(2) 0.751(2) 0.1286(19) 0.072(8) Uiso d . 1 . . H
C11 0.61784(19) 0.86172(19) 0.07265(17) 0.0490(5) Uani d . 1 . . C
H11A 0.6013 0.9301 0.1065 0.059(7) Uiso calc R 1 . . H
H11B 0.6894 0.8682 0.0763 0.068(8) Uiso calc R 1 . . H
C21 0.55209(19) 0.8610(2) -0.03462(18) 0.0510(6) Uani d . 1 . . C
C31 0.5013(2) 0.8601(2) -0.1205(2) 0.0679(7) Uani d . 1 . . C
H31 0.4607 0.8593 -0.1890 0.101(11) Uiso calc R 1 . . H
C41 0.61912(19) 0.64315(19) 0.07183(17) 0.0503(6) Uani d . 1 . . C
H41A 0.5678 0.6417 0.0042 0.056(7) Uiso calc R 1 . . H
H41B 0.6866 0.6460 0.0637 0.079(9) Uiso calc R 1 . . H
C51 0.61066(19) 0.5354(2) 0.12648(19) 0.0579(6) Uani d . 1 . . C
C61 0.6059(3) 0.4506(3) 0.1725(2) 0.0845(10) Uani d . 1 . . C
H61 0.6021 0.3830 0.2092 0.129(14) Uiso calc R 1 . . H
C71 0.67542(18) 0.7521(2) 0.23663(16) 0.0486(5) Uani d . 1 . . C
H71A 0.6589 0.6855 0.2725 0.056(7) Uiso calc R 1 . . H
H71B 0.7459 0.7425 0.2373 0.057(7) Uiso calc R 1 . . H
C81 0.66777(19) 0.8602(2) 0.29004(17) 0.0529(6) Uani d . 1 . . C
C91 0.6646(2) 0.9473(3) 0.3340(2) 0.0705(8) Uani d . 1 . . C
H91 0.6621 1.0167 0.3690 0.108(12) Uiso calc R 1 . . H
N2 0.98369(13) 0.98611(16) 0.24151(13) 0.0426(4) Uani d . 1 . . N
H2 0.946(2) 0.912(2) 0.205(2) 0.083(9) Uiso d . 1 . . H
C12 1.06864(19) 0.9459(2) 0.33510(17) 0.0544(6) Uani d . 1 . . C
H12A 1.1172 0.8978 0.3149 0.073(8) Uiso calc R 1 . . H
H12B 1.1054 1.0139 0.3719 0.070(8) Uiso calc R 1 . . H
C22 1.0265(2) 0.8774(2) 0.40185(18) 0.0584(6) Uani d . 1 . . C
C32 0.9912(3) 0.8237(3) 0.4541(2) 0.0805(9) Uani d . 1 . . C
H32 0.9630 0.7809 0.4958 0.125(14) Uiso calc R 1 . . H
C42 1.02620(18) 1.0485(2) 0.16780(17) 0.0506(6) Uani d . 1 . . C
H42A 0.9699 1.0692 0.1066 0.057(7) Uiso calc R 1 . . H
H42B 1.0597 1.1209 0.1988 0.074(8) Uiso calc R 1 . . H
C52 1.1000(2) 0.9752(3) 0.13971(18) 0.0614(7) Uani d . 1 . . C
C62 1.1609(3) 0.9179(4) 0.1196(2) 0.0934(11) Uani d . 1 . . C
H62 1.2097 0.8721 0.1035 0.143(15) Uiso calc R 1 . . H
C72 0.90911(17) 1.0631(2) 0.27130(17) 0.0498(6) Uani d . 1 . . C
H72A 0.8790 1.0182 0.3140 0.055(7) Uiso calc R 1 . . H
H72B 0.9462 1.1292 0.3112 0.064(7) Uiso calc R 1 . . H
C82 0.82704(19) 1.1077(2) 0.18289(18) 0.0532(6) Uani d . 1 . . C
C92 0.7615(2) 1.1473(3) 0.1134(2) 0.0741(8) Uani d . 1 . . C
H92 0.7095 1.1788 0.0581 0.114(12) Uiso calc R 1 . . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C11 . 1.501(3) ?
N1 C41 . 1.503(3) ?
N1 C71 . 1.509(3) ?
N1 H1 . 0.97(3) ?
C11 C21 . 1.463(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C21 C31 . 1.165(3) ?
C31 H31 . 0.9300 ?
C41 C51 . 1.461(3) ?
C41 H41A . 0.9700 ?
C41 H41B . 0.9700 ?
C51 C61 . 1.168(4) ?
C61 H61 . 0.9300 ?
C71 C81 . 1.452(3) ?
C71 H71A . 0.9700 ?
C71 H71B . 0.9700 ?
C81 C91 . 1.168(4) ?
C91 H91 . 0.9300 ?
N2 C12 . 1.502(3) ?
N2 C72 . 1.502(3) ?
N2 C42 . 1.508(3) ?
N2 H2 . 1.03(3) ?
C12 C22 . 1.464(3) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C22 C32 . 1.165(4) ?
C32 H32 . 0.9300 ?
C42 C52 . 1.458(3) ?
C42 H42A . 0.9700 ?
C42 H42B . 0.9700 ?
C52 C62 . 1.163(4) ?
C62 H62 . 0.9300 ?
C72 C82 . 1.455(3) ?
C72 H72A . 0.9700 ?
C72 H72B . 0.9700 ?
C82 C92 . 1.170(4) ?
C92 H92 . 0.9300 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21105743
