#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000473.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_2000473
loop_
_publ_author_name
'Bryant, Jnr, G. L.'
'King, Jnr, J. A.'
_publ_section_title
;
 Structures of two acylpyridinium salts and one simple pyridinium salt
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2036
_journal_page_last               2039
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C7 H11 N2,Cl1'
_chemical_formula_sum            'C7 H11 Cl N2'
_[local]_cod_chemical_formula_sum_orig 'C7 H11 Cl1 N2'
_chemical_formula_weight         158.6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.113(3)
_cell_length_b                   7.460(2)
_cell_length_c                   14.570(3)
_cell_volume                     1597.0
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.403
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             672
_[local]_cod_data_source_file    cr0409.cif
_[local]_cod_data_source_block   cr0409c
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1) .34710(10) .07740(10) .52860(10) .0190(10)
N(1) .29850(10) -.3344(3) .2029(2) .0210(10)
C(1) .3830(2) -.2639(3) .2598(2) .0200(10)
C(2) .4296(2) -.2627(3) .3687(2) .0190(10)
C(3) .38970(10) -.3360(3) .4252(2) .0170(10)
N(2) .43440(10) -.3436(3) .53200(10) .0180(10)
C(4) .5215(2) -.2540(4) .5981(2) .0220(10)
C(5) .3892(2) -.4085(4) .5872(2) .0230(10)
C(6) .2992(2) -.4051(3) .3617(2) .0200(10)
C(7) .2587(2) -.4026(4) .2533(2) .0220(10)
H(1B) .2695 -.3355 .1309 .080
H(1A) .4109 -.2133 .2227 .080
H(2A) .4899 -.2127 .4076 .080
H(4C) .5412 -.2015 .5536 .080
H(4B) .5658 -.3395 .6456 .080
H(4A) .5146 -.1616 .6398 .080
H(5C) .3625 -.5386 .5612 .080
H(5B) .4376 -.4104 .6665 .080
H(5A) .3403 -.3392 .5737 .080
H(6A) .2681 -.4526 .3956 .080
H(7A) .1975 -.4496 .2112 .080
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(1) 1.350(4)
C(1) C(2) 1.367(4)
C(3) N(2) 1.333(4)
N(2) C(4) 1.458(4)
C(6) C(7) 1.366(4)
N(1) C(7) 1.343(5)
C(2) C(3) 1.422(6)
C(3) C(6) 1.432(4)
N(2) C(5) 1.459(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1) N(1) C(7) 120.2(3)
C(1) C(2) C(3) 120.4(3)
C(2) C(3) C(6) 116.4(3)
C(3) N(2) C(4) 122.3(3)
C(4) N(2) C(5) 116.0(3)
N(1) C(7) C(6) 122.3(3)
N(1) C(1) C(2) 121.2(4)
C(2) C(3) N(2) 122.1(3)
N(2) C(3) C(6) 121.5(3)
C(3) N(2) C(5) 120.5(3)
C(3) C(6) C(7) 119.3(4)
_cod_database_code 2000473