#------------------------------------------------------------------------------
#$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011869.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2011869
loop_
_publ_author_name
'Cuthbertson, Eric'
'Frampton, Christopher S.'
'MacNicol, David D.'
_publ_section_title
;
2,7-Dihydro-2,2,7,7-tetramethyl-3,6-diphenyl-1,4,5-thiadiazepine and
the corresponding 1,1-dioxide - a comparison
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              431
_journal_page_last               432
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C20 H22 N2 S'
_chemical_formula_sum            'C20 H22 N2 S'
_chemical_formula_weight         322.46
_chemical_melting_point          480.5(5)
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4661(7)
_cell_length_b                   10.7312(4)
_cell_length_c                   8.3000(3)
_cell_measurement_temperature    123.0(10)
_cell_volume                     1733.83(11)
_diffrn_ambient_temperature      123.0(10)
_exptl_crystal_density_diffrn    1.235
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '480--481' was changed to '480.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 .5000 .63132(3) .2500 .01967(16) Uani d S 1 . . S
N1 .46419(5) .93154(9) .24404(10) .0205(2) Uani d . 1 . . N
C1 .31407(6) .77649(11) .23485(13) .0237(3) Uani d . 1 . . C
H1 .3333 .7112 .2976 .032(4) Uiso calc R 1 . . H
C2 .24317(6) .78969(12) .22544(15) .0281(3) Uani d . 1 . . C
H2 .2141 .7336 .2820 .044(4) Uiso calc R 1 . . H
C3 .21472(6) .88491(11) .13337(14) .0275(3) Uani d . 1 . . C
H3 .1662 .8938 .1267 .032(4) Uiso calc R 1 . . H
C4 .25719(6) .96681(11) .05143(14) .0282(3) Uani d . 1 . . C
H4 .2377 1.0320 -.0112 .034(4) Uiso calc R 1 . . H
C5 .32849(5) .95394(10) .06048(14) .0241(3) Uani d . 1 . . C
H5 .3574 1.0102 .0038 .033(4) Uiso calc R 1 . . H
C6 .35727(5) .85870(9) .15253(12) .0180(2) Uani d . 1 . . C
C7 .43389(5) .84594(9) .16310(12) .0177(2) Uani d . 1 . . C
C8 .46950(5) .73379(10) .08541(12) .0182(2) Uani d . 1 . . C
C9 .41972(6) .65144(11) -.01157(14) .0263(3) Uani d . 1 . . C
H9A .4001 .7000 -.1004 .042(4) Uiso calc R 1 . . H
H9B .3827 .6223 .0590 .027(3) Uiso calc R 1 . . H
H9C .4446 .5796 -.0551 .037(4) Uiso calc R 1 . . H
C10 .52761(5) .77298(11) -.02946(14) .0249(3) Uani d . 1 . . C
H10A .5099 .8331 -.1080 .063(6) Uiso calc R 1 . . H
H10B .5451 .6994 -.0862 .041(4) Uiso calc R 1 . . H
H10C .5649 .8113 .0326 .039(4) Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 .0234(2) .0141(2) .0215(3) .000 .00039(12) .000
N1 .0192(5) .0174(5) .0248(5) .0016(3) -.0052(3) .0015(3)
C1 .0231(6) .0233(6) .0247(6) .0031(4) .0024(4) .0031(4)
C2 .0221(6) .0300(7) .0322(6) -.0008(5) .0076(4) .0017(5)
C3 .0173(5) .0321(6) .0330(6) .0035(4) -.0018(4) -.0046(5)
C4 .0232(5) .0288(6) .0325(6) .0056(4) -.0068(5) .0034(5)
C5 .0217(5) .0223(6) .0284(6) -.0014(4) -.0035(4) .0034(4)
C6 .0178(5) .0185(5) .0177(5) .0014(4) -.0025(4) -.0039(3)
C7 .0183(5) .0171(5) .0176(5) .0006(4) -.0013(4) .0024(3)
C8 .0164(4) .0203(5) .0178(5) .0001(4) -.0001(4) -.0012(4)
C9 .0210(5) .0299(6) .0279(6) .0003(4) -.0028(4) -.0113(4)
C10 .0234(5) .0342(6) .0170(5) -.0028(4) .0021(4) .0013(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C8 3_655 1.8515(11) no
S1 C8 . 1.8515(11) no
N1 C7 . 1.2818(14) no
N1 N1 3_655 1.3977(18) no
C1 C2 . 1.3896(16) no
C1 C6 . 1.3972(15) no
C2 C3 . 1.3909(16) no
C3 C4 . 1.3850(17) no
C4 C5 . 1.3969(15) no
C5 C6 . 1.3935(14) no
C6 C7 . 1.5004(13) no
C7 C8 . 1.5313(14) no
C8 C10 . 1.5381(14) no
C8 C9 . 1.5387(14) no
C1 H1 . .9500 no
C2 H2 . .9500 no
C3 H3 . .9500 no
C4 H4 . .9500 no
C5 H5 . .9500 no
C9 H9A . .9800 no
C9 H9B . .9800 no
C9 H9C . .9800 no
C10 H10A . .9800 no
C10 H10B . .9800 no
C10 H10C . .9800 no