#------------------------------------------------------------------------------
#$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/02/2000292.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_2000292
loop_
_publ_author_name
'Hjorth, M.'
'Thorup, N.'
'Jørgensen, M.'
'Bechgaard, K.'
_publ_section_title
;
 Structure of
 2-N,N-dimethylamino-5-hexadecyl-1,3-dithiolium-4-thiolate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1548
_journal_page_last               1550
_journal_paper_doi               10.1107/S0108270190013038
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C21 H39 N S3'
_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                91.450(10)
_cell_angle_beta                 93.170(10)
_cell_angle_gamma                104.170(10)
_cell_formula_units_Z            2
_cell_length_a                   5.7017(6)
_cell_length_b                   9.4040(10)
_cell_length_c                   22.104(4)
_cell_volume                     1146.4(3)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    .315
_exptl_crystal_density_diffrn    1.1636(3)
_exptl_crystal_F_000             220
_cod_data_source_file            ab0173.cif
_cod_data_source_block           ab0173a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        1146.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H39 N1 S3'
_cod_database_code               2000292
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
_atom_site_U_iso_or_equiv
C(1) .527(2) -.1225(11) .3736(5) .039(7)
C(2) .331(2) -.1686(11) .4080(5) .040(7)
C(3) .4350(19) .1152(11) .4191(5) .035(6)
C(4) .643(2) -.2152(11) .3365(5) .048(7)
C(5) .807(2) -.1365(11) .2901(5) .052(8)
C(6) .917(2) -.2383(12) .2530(5) .063(8)
C(7) .091(2) -.1579(12) .2086(5) .058(8)
C(8) .194(2) -.2573(12) .1689(5) .061(8)
C(9) .373(2) -.1750(12) .1251(5) .053(7)
C(10) .475(2) -.2764(12) .0851(5) .059(8)
C(11) .659(2) -.1950(12) .0423(5) .056(8)
C(12) .756(2) -.2968(12) .0014(5) .062(8)
C(13) .945(2) -.2139(12) -.0402(5) .057(8)
C(14) .044(2) -.3167(12) -.0799(6) .061(8)
C(15) .229(2) -.2363(12) -.1221(5) .062(8)
C(16) .329(2) -.3395(12) -.1613(5) .066(8)
C(17) .522(3) -.2629(13) -.2030(5) .073(9)
C(18) .619(3) -.3654(14) -.2427(6) .078(10)
C(19) .821(3) -.2926(16) -.2827(7) .085(11)
C(20) .620(2) .3773(12) .4141(6) .058(8)
C(21) .261(2) .2870(13) .4741(6) .057(8)
S(1) .2304(6) -.0310(3) .44490(10) .041(2)
S(2) .6402(7) .0700(3) .3735(2) .048(2)
S(3) .1781(7) -.3468(3) .4191(2) .055(2)
N .4369(18) .2517(9) .4333(4) .045(6)
H(41) .7498 -.2666 .3667 .084(7)
H(42) .5010 -.2987 .3126 .084(7)
H(51) .7025 -.0838 .2598 .084(7)
H(52) .9522 -.0543 .3135 .084(7)
H(61) .0141 -.2950 .2835 .084(7)
H(62) .7723 -.3172 .2278 .084(7)
H(71) .2402 -.0830 .2341 .084(7)
H(72) .9960 -.0966 .1798 .084(7)
H(81) .2864 -.3201 .1976 .084(7)
H(82) .0454 -.3309 .1426 .084(7)
H(91) .5221 -.1017 .1513 .084(7)
H(92) .2810 -.1119 .0964 .084(7)
H(101) .5622 -.3416 .1139 .084(7)
H(102) .3259 -.3476 .0581 .084(7)
H(111) .8103 -.1258 .0693 .084(7)
H(112) .5732 -.1277 .0142 .084(7)
H(121) .8388 -.3659 .0294 .084(7)
H(122) .6060 -.3643 -.0265 .084(7)
H(131) .0940 -.1448 -.0124 .084(7)
H(132) .8618 -.1464 -.0689 .084(7)
H(141) .1289 -.3831 -.0511 .084(7)
H(142) .8943 -.3868 -.1071 .084(7)
H(151) .3782 -.1654 -.0950 .084(7)
H(152) .1440 -.1708 -.1513 .084(7)
H(161) .4088 -.4072 -.1318 .084(7)
H(162) .1800 -.4081 -.1891 .084(7)
H(171) .6719 -.1957 -.1751 .084(7)
H(172) .4428 -.1939 -.2320 .084(7)
H(181) .6877 -.4383 -.2136 .084(7)
H(182) .4691 -.4285 -.2720 .084(7)
H(191) .8716 -.3741 -.3111 .17(4)
H(192) .9730 -.2404 -.2517 .17(4)
H(193) .7711 -.2111 -.3108 .17(4)
H(201) .5623 .4783 .4145 .14(3)
H(202) .6784 .3565 .3698 .14(3)
H(203) .7697 .3866 .4476 .14(3)
H(211) .2592 .4002 .4675 .08(2)
H(212) .3174 .2746 .5207 .08(2)
H(213) .0811 .2177 .4636 .08(2)
