#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004906.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_2004906
_publ_section_title
;
N-Phenyl-4-morpholinecarbothioamide and
N-(2-Tolyl)-4-morpholinecarbothioamide
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1285
_journal_page_last               1288
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C11 H14 N2 O S'
_chemical_formula_weight         222.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.858(5)
_cell_length_b                   8.094(2)
_cell_length_c                   9.951(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2243.8(8)
_exptl_crystal_density_diffrn    1.316
_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 
;
_cod_database_code               2004906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1A 1 .30130(5) .5725(2) .1773(2) .0483(4)
O1A 1 .21187(14) 1.0912(5) .3805(5) .0560(10)
N1A 1 .3607(2) .8223(6) .2333(6) .0390(10)
N2A 1 .2805(2) .8784(5) .2582(5) .0430(10)
C1A 1 .3149(2) .7690(6) .2242(5) .0340(10)
C2A 1 .4028(2) .7442(6) .1848(6) .0350(10)
C3A 1 .4433(2) .7427(7) .2666(6) .0460(10)
C4A 1 .4852(2) .6761(9) .2207(8) .057(2)
C5A 1 .4879(2) .6087(8) .0917(9) .060(2)
C6A 1 .4482(2) .6118(8) .0120(8) .055(2)
C7A 1 .4055(2) .6789(7) .0562(6) .0440(10)
C8A 1 .2295(2) .8331(8) .2629(8) .053(2)
C9A 1 .2066(2) .9170(8) .3818(9) .056(2)
C10A 1 .2618(2) 1.1338(8) .3776(8) .051(2)
C11A 1 .2868(2) 1.0591(7) .2586(7) .0420(10)
S1B 1 .38993(6) .0771(2) .49850(15) .0463(4)
O1B 1 .3587(2) .5988(5) .7555(4) .0530(10)
N1B 1 .3888(2) .3276(6) .3247(5) .0450(10)
N2B 1 .3569(2) .3830(5) .5327(5) .0460(10)
C1B 1 .3784(2) .2737(7) .4511(6) .0390(10)
C2B 1 .4173(2) .2449(6) .2293(6) .0380(10)
C3B 1 .4647(2) .1989(8) .2589(8) .054(2)
C4B 1 .4921(3) .1201(9) .1625(10) .065(2)
C5B 1 .4732(3) .0883(8) .0375(9) .072(3)
C6B 1 .4271(3) .1343(8) .0067(7) .059(2)
C7B 1 .3993(2) .2120(8) .1018(6) .0480(10)
C8B 1 .3342(2) .3380(8) .6603(6) .0480(10)
C9B 1 .3592(3) .4227(9) .7748(7) .057(2)
C10B 1 .3812(3) .6413(8) .6321(7) .053(2)
C11B 1 .3567(3) .5625(7) .5129(7) .052(2)
H1A 1 .367(2) .891(8) .262(7) .034(19)
H3A 1 .445(2) .799(8) .358(8) .059(19)
H4A 1 .511(2) .665(8) .283(7) .055(19)
H5A 1 .517(2) .554(7) .057(7) .053(17)
H6A 1 .453(2) .565(8) -.070(9) .057(19)
H7A 1 .3799(18) .692(6) .001(7) .033(14)
H8A 1 .223(3) .703(9) .269(8) .08(2)
H8B 1 .215(2) .857(9) .179(9) .06(2)
H9A 1 .220(2) .858(8) .460(8) .054(19)
H9B 1 .171(3) .894(8) .382(7) .057(18)
H10A 1 .263(2) 1.250(8) .369(7) .053(17)
H10B 1 .277(3) 1.104(9) .462(10) .08(2)
H11A 1 .273(3) 1.090(8) .168(10) .07(2)
H11B 1 .317(2) 1.089(6) .256(6) .030(13)
H1B 1 .3677(17) .427(6) .294(5) .021(12)
H3B 1 .480(3) .236(9) .352(8) .07(2)
H4B 1 .525(2) .069(8) .173(8) .058(17)
H6B 1 .417(3) .106(10) -.076(11) .09(3)
H5B 1 .490(3) .045(8) -.024(9) .06(2)
H7B 1 .3724(19) .253(7) .084(6) .035(16)
H8C 1 .301(3) .399(8) .655(9) .07(2)
H8D 1 .331(3) .206(10) .662(10) .10(3)
H9C 1 .397(3) .392(8) .787(8) .06(2)
H9D 1 .341(3) .398(9) .847(9) .07(2)
H10C 1 .383(2) .759(10) .633(9) .07(2)
H10D 1 .420(3) .594(8) .628(9) .08(2)
H11C 1 .376(2) .590(6) .431(7) .030(13)
H11D 1 .327(3) .598(9) .501(9) .07(2)