#------------------------------------------------------------------------------
#$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/17/2001791.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_2001791
loop_
_publ_author_name
'Paradies, H. H.'
'Habben, F.'
_publ_section_title
;
 Structure of N-hexadecylpyridinium chloride monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              744
_journal_page_last               747
_journal_paper_doi               10.1107/S010827019201179X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H40 N1 O1,Cl1'
_chemical_formula_sum            'C21 H40 Cl N O'
_chemical_formula_weight         358.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                92.580(10)
_cell_angle_beta                 99.180(10)
_cell_angle_gamma                92.560(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4260(10)
_cell_length_b                   28.3010(10)
_cell_length_c                   5.2270(10)
_cell_volume                     1081.9(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.605
_exptl_crystal_density_meas      1.099
_exptl_crystal_F_000             396
_cod_data_source_file            sh1012.cif
_cod_data_source_block           sh1012_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        1081.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H40 Cl1 N1 O1'
_cod_database_code               2001791
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(1) -.7016(2) .10531(5) -1.0969(3)
O(1) -.9402(5) .10170(10) -.6537(7)
N(1) -.2636(6) .09430(10) -.2897(8)
C(1) -.3740(7) .0901(2) -.5210(10)
C(2) -.3864(7) .0487(2) -.6700(10)
C(3) -.2866(8) .0118(2) -.5810(10)
C(4) -.1768(7) .0163(2) -.3450(10)
C(5) -.1672(7) .0585(2) -.2020(10)
C(6) -.2532(7) .1398(2) -.1320(10)
C(7) -.1355(7) .1784(2) -.2300(10)
C(8) -.1342(7) .2233(2) -.0590(10)
C(9) -.0143(8) .2645(2) -.1310(10)
C(10) -.0207(7) .3088(2) .0420(10)
C(11) .0970(8) .3507(2) -.0200(10)
C(12) .0878(7) .3945(2) .1560(10)
C(13) .2055(8) .4371(2) .0990(10)
C(14) .1959(8) .4803(2) .2770(10)
C(15) .3116(8) .5229(2) .2190(10)
C(16) .3028(8) .5664(2) .3970(10)
C(17) .4192(8) .6089(2) .3400(10)
C(18) .4104(8) .6523(2) .5160(10)
C(19) .5274(8) .6949(2) .4590(10)
C(20) .5186(8) .7383(2) .6350(10)
C(21) .6372(9) .7809(2) .5800(10)
H(1) -.4437 .1160 -.5805
H(2) -.4637 .0458 -.8342
H(3) -.2935 -.0170 -.6840
H(4) -.1082 -.0094 -.2799
H(5) -.0902 .0621 -.0382
H(6) -.3733 .1504 -.1376
H(7) -.2027 .1343 .0424
H(8) -.0143 .1684 -.2219
H(9) -.1845 .1842 -.4038
H(10) -.2559 .2331 -.0732
H(11) -.0908 .2163 .1150
H(12) .1083 .2553 -.1134
H(13) -.0558 .2715 -.3057
H(14) -.1437 .3177 .0235
H(15) .0197 .3014 .2166
H(16) .2203 .3420 -.0009
H(17) .0569 .3583 -.1942
H(18) -.0356 .4031 .1356
H(19) .1269 .3867 .3299
H(20) .3289 .4284 .1176
H(21) .1659 .4451 -.0749
H(22) .0724 .4888 .2597
H(23) .2369 .4724 .4507
H(24) .4351 .5144 .2358
H(25) .2705 .5308 .0450
H(26) .1794 .5750 .3787
H(27) .3432 .5584 .5703
H(28) .5426 .6003 .3582
H(29) .3791 .6168 .1659
H(30) .2870 .6610 .4969
H(31) .4503 .6444 .6895
H(32) .6508 .6862 .4772
H(33) .4874 .7028 .2849
H(34) .3954 .7471 .6160
H(35) .5576 .7303 .8095
H(36) .7614 .7729 .6008
H(37) .5992 .7896 .4067
H(38) .6248 .8067 .6969
H(39) -.8484 .0917 -.5096
H(40) -.8697 .0989 -.7885
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(5) N(1) C(1) 120.7(5)
C(5) N(1) C(6) 120.4(4)
C(1) N(1) C(6) 118.9(4)
N(1) C(1) C(2) 120.2(5)
C(3) C(2) C(1) 119.3(5)
C(2) C(3) C(4) 119.9(5)
C(3) C(4) C(5) 118.9(5)
N(1) C(5) C(4) 121.0(5)
N(1) C(6) C(7) 112.7(4)
C(8) C(7) C(6) 109.0(4)
C(7) C(8) C(9) 114.3(4)
C(10) C(9) C(8) 112.2(4)
C(9) C(10) C(11) 114.3(4)
C(12) C(11) C(10) 113.2(4)
C(11) C(12) C(13) 114.3(4)
C(14) C(13) C(12) 113.6(4)
C(13) C(14) C(15) 113.6(4)
C(14) C(15) C(16) 113.9(4)
C(17) C(16) C(15) 114.1(4)
C(18) C(17) C(16) 114.2(4)
C(17) C(18) C(19) 114.2(4)
C(20) C(19) C(18) 114.1(5)
C(19) C(20) C(21) 114.1(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(5) 1.322(6)
N(1) C(1) 1.344(6)
N(1) C(6) 1.490(6)
C(1) C(2) 1.370(7)
C(2) C(3) 1.364(7)
C(3) C(4) 1.363(7)
C(4) C(5) 1.372(7)
C(6) C(7) 1.525(7)
C(7) C(8) 1.518(7)
C(8) C(9) 1.530(7)
C(9) C(10) 1.517(7)
C(10) C(11) 1.519(8)
C(11) C(12) 1.521(8)
C(12) C(13) 1.525(7)
C(13) C(14) 1.514(8)
C(14) C(15) 1.518(7)
C(15) C(16) 1.520(7)
C(16) C(17) 1.518(7)
C(17) C(18) 1.510(7)
C(18) C(19) 1.522(7)
C(19) C(20) 1.511(8)
C(20) C(21) 1.527(8)
