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#$Date: 2018-01-31 13:05:05 +0200 (Wed, 31 Jan 2018) $
#$Revision: 205956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/02/2000242.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_2000242
loop_
_publ_author_name
'King, Jnr, J. A.'
'Bryant, Jnr, G. L.'
_publ_section_title
;
 Structures of two N-acyl triethyl ammonium salts and one simple
 triethyl ammonium salt
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2249
_journal_page_last               2252
_journal_paper_doi               10.1107/S0108270191005152
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C6 H16 N1,C24 H20 B1'
_chemical_formula_sum            'C30 H36 B N'
_chemical_formula_weight         421.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.282(2)
_cell_length_b                   14.338(6)
_cell_length_c                   9.551(4)
_cell_volume                     1196.6(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.061
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             456
_cod_data_source_file            cr0304.cif
_cod_data_source_block           cr0304c
_cod_depositor_comments
;
 Marking atoms 'C(17)', 'C(19)', 'H(17A)', 'H(17B)', 'H(19A)', 'H(19B)',
 'H(19C)' and 'C(18)', 'C(20)', 'H(18A)', 'H(18B)', 'H(20A)', 'H(20B)',
 'H(20C)' as belonging to disorder sites '1' and '2' with the occupancies
 of 0.52(1) and 0.48(1) respectively after consulting the original
 publication.

 Antanas Vaitkus,
 2018-01-30
;
_cod_original_cell_volume        1196.7
_cod_original_formula_sum        'C30 H36 B1 N1'
_cod_database_code               2000242
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
3 -x,-y,-z
4 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_U_iso_or_equiv
N(1) .1185(4) .2500 .3336(4) 1 . .0250(10)
B(1) -.1792(6) .2500 .6912(6) 1 . .028(2)
C(1) -.2544(4) .1586(3) .7459(3) 1 . .0260(10)
C(2) -.1884(5) .1184(3) .8856(4) 1 . .040(2)
C(3) -.2528(6) .0438(3) .9350(5) 1 . .051(2)
C(4) -.3891(5) .0061(3) .8456(5) 1 . .047(2)
C(5) -.4598(4) .0437(3) .7068(5) 1 . .044(2)
C(6) -.3934(4) .1186(3) .6603(4) 1 . .037(2)
C(7) -.2183(5) .2500 .5093(6) 1 . .036(2)
C(8) -.2316(4) .3317(4) .4282(4) 1 . .052(2)
C(9) -.2607(5) .3314(5) .2745(5) 1 . .075(3)
C(10) -.2715(7) .2500 .1982(8) 1 . .078(4)
C(11) .0095(5) .2500 .7603(5) 1 . .020(2)
C(12) .0960(4) .1694(3) .7825(5) 1 . .039(2)
C(13) .2534(4) .1685(3) .8228(5) 1 . .042(2)
C(14) .3336(5) .2500 .8427(5) 1 . .025(2)
C(15) .3490(6) .2500 .2498(5) 1 . .036(2)
C(16) .1803(7) .2500 .2061(6) 1 . .087(4)
C(17) .1472(8) .1580(5) .4000(10) 0.52(1) 1 .023(2)
C(18) .1764(9) .1752(6) .4646(10) 0.48(1) 2 .028(2)
C(19) .0909(9) .0840(6) .2807(9) 0.52(1) 1 .042(3)
C(20) .1458(10) .0741(6) .4117(9) 0.48(1) 2 .039(3)
H(1A) .0158 .2500 .2925 1 . .080
H(15A) .3743 .2500 .1602 1 . .080
H(15B) .3910 .3047 .3070 1 . .080
H(16A) .1213 .2032 .1393 1 . .080
H(17A) .0948 .1536 .4709 0.52(1) 1 .080
H(17B) .2557 .1532 .4498 0.52(1) 1 .080
H(2A) -.0962 .1464 .9506 1 . .080
H(3A) -.1996 .0170 1.0306 1 . .080
H(4A) -.4351 -.0454 .8790 1 . .080
H(5A) -.5560 .0193 .6434 1 . .080
H(6A) -.4428 .148 .5634 1 . .080
H(8A) -.2244 .3914 .4759 1 . .080
H(9A) -.2671 .3903 .2251 1 . .080
H(10A) -.2922 .2500 .0927 1 . .080
H(12A) .0444 .1104 .7728 1 . .080
H(13A) .3076 .1103 .8360 1 . .080
H(14A) .4433 .2500 .8727 1 . .080
H(19A) .1088 .0218 .3200 0.52(1) 1 .080
H(19B) -.0169 .0932 .2317 0.52(1) 1 .080
H(19C) .1435 .0929 .2107 0.52(1) 1 .080
H(20A) .1784 .0276 .4883 0.48(1) 2 .080
H(20B) .0376 .0682 .3607 0.48(1) 2 .080
H(20C) .1992 .0654 .3423 0.48(1) 2 .080
H(18A) .1108 .2148 .4975 0.48(1) 2 .080
H(18B) .2524 .2124 .4432 0.48(1) 2 .080
