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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/11/2101137.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_2101137
loop_
_publ_author_name
'Bartoszak, E.'
'Jaskólski, M.'
'Grech, E.'
'Gustafsson, T.'
'Olovsson, I.'
_publ_section_title
;
 Structure of thiocanate salt of 1,8-bis(dimethylamino)naphthalene
 (dmanH⁺.SCN^{-^}) at 188 and 290 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              358
_journal_page_last               363
_journal_paper_doi               10.1107/S010876819301242X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H19 N2,C1 N1 S1'
_chemical_formula_sum            'C15 H19 N3 S'
_chemical_formula_weight         273.40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.0608(9)
_cell_length_b                   22.941(3)
_cell_length_c                   8.266(2)
_cell_volume                     1528.6(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.75
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      1.180
_exptl_crystal_F_000             584
_cod_data_source_file            ab0307.cif
_cod_data_source_block           ab0307b
_cod_original_cell_volume        1528.5(4)
_cod_original_formula_sum        'C15 H19 N3 S1'
_cod_database_code               2101137
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .1233(2) .16098(6) .6519(2)
C(1) .1308(3) .09739(9) .6668(2)
C(2) .2571(3) .06660(10) .5970(3)
C(3) .2584(4) .00530(10) .6053(3)
C(4) .1332(4) -.02360(10) .6779(3)
C(9) .0 .06890(10) .75
C(10) .0 .00670(10) .75
C(11) .0727(4) .17920(10) .4870(3)
C(12) .2789(4) .19130(10) .7024(4)
S(1) -.0972(6) .34465(6) .8630(4)
N(2) .1288(6) .34047(6) .6096(4)
C(13) .0403(6) .34186(6) .7084(4)
H(1) .0 .1710(10) .750
H(2) .348(3) .0890(10) .545(3)
H(3) .370(3) -.0150(10) .564(4)
H(4) .131(3) -.0680(10) .684(2)
H(111) .058(3) .2220(10) .490(3)
H(112) .165(4) .1680(10) .410(4)
H(113) -.024(4) .1580(10) .460(3)
H(121) .311(3) .1780(10) .811(4)
H(122) .241(4) .2380(10) .698(3)
H(123) .370(4) .1840(10) .623(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) C(1) C(9) 118.0(2)
N(1) C(1) C(2) 120.7(2)
C(1) C(9) C(10) 117.50(10)
C(9) C(10) C(4) 119.5(2)
C(10) C(4) C(3) 121.0(2)
C(4) C(3) C(2) 120.5(3)
C(3) C(2) C(1) 120.1(2)
C(2) C(1) C(9) 121.3(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(1) 1.465(2)
C(1) C(2) 1.368(3)
C(1) C(9) 1.418(2)
C(9) C(10) 1.428(4)
C(4) C(10) 1.411(3)
C(4) C(3) 1.348(4)
C(3) C(2) 1.407(4)
S(1) C(13) 1.693
