#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200549.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_2200549 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o717 _journal_page_last o718 _publ_section_title ; Bis(N-methyl-N-phenylthiocarbamoyl) disulfide ; loop_ _publ_author_name 'Hoong-Kun Fun' 'Suchada Chantrapromma' 'Ibrahim Abdul Razak' 'Fengli Bei' 'Fangfang Jian' 'Xujie Yang' 'Lude Lu' 'Xin Wang' _chemical_formula_moiety 'C16 H16 N2 S4' _chemical_formula_sum 'C16 H16 N2 S4' _chemical_formula_iupac 'C16 H16 N2 S4' _chemical_formula_weight 364.55 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.6233(2) _cell_length_b 10.7356(2) _cell_length_c 17.2999(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.6240(10) _cell_angle_gamma 90.00 _cell_volume 1786.57(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.355 _diffrn_ambient_temperature 293(2) 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 .25051(11) .34438(12) .04194(7) .0637(4) Uani d . 1 . . S S2 .04187(11) .17521(9) .12010(6) .0516(3) Uani d . 1 . . S S3 .20733(11) .17675(9) .19393(7) .0544(3) Uani d . 1 . . S S4 .02917(11) .39421(11) .24788(7) .0576(4) Uani d . 1 . . S N1 -.0058(3) .2965(3) -.00920(18) .0416(7) Uani d . 1 . . N N2 .2791(3) .3310(3) .30389(19) .0489(8) Uani d . 1 . . N C1 -.1431(3) .2432(3) -.0027(2) .0396(8) Uani d . 1 . . C C2 -.2375(4) .3001(4) .0453(3) .0578(11) Uani d . 1 . . C H2A -.2110 .3683 .0754 .069 Uiso calc R 1 . . H C3 -.3713(4) .2541(4) .0477(3) .0596(11) Uani d . 1 . . C H3A -.4350 .2906 .0802 .071 Uiso calc R 1 . . H C4 -.4106(4) .1541(4) .0020(3) .0576(11) Uani d . 1 . . C H4A -.5013 .1243 .0031 .069 Uiso calc R 1 . . H C5 -.3179(5) .0990(4) -.0444(3) .0664(13) Uani d . 1 . . C H5A -.3454 .0312 -.0746 .080 Uiso calc R 1 . . H C6 -.1822(5) .1424(4) -.0473(3) .0549(11) Uani d . 1 . . C H6A -.1187 .1039 -.0791 .066 Uiso calc R 1 . . H C7 .0140(4) .3707(4) -.0799(2) .0586(11) Uani d . 1 . . C H7A .1115 .3849 -.0865 .088 Uiso calc R 1 . . H H7B -.0328 .4492 -.0753 .088 Uiso calc R 1 . . H H7C -.0237 .3264 -.1238 .088 Uiso calc R 1 . . H C8 .0957(4) .2793(3) .0443(2) .0427(9) Uani d . 1 . . C C9 .1732(4) .3106(3) .2536(2) .0412(8) Uani d . 1 . . C C10 .2710(5) .4287(5) .3631(3) .0773(15) Uani d . 1 . . C H10A .3625 .4601 .3749 .116 Uiso calc R 1 . . H H10B .2322 .3945 .4090 .116 Uiso calc R 1 . . H H10C .2129 .4953 .3439 .116 Uiso calc R 1 . . H C11 .4071(4) .2607(4) .3044(2) .0476(9) Uani d . 1 . . C C12 .5154(5) .3017(6) .2612(3) .0783(15) Uani d . 1 . . C H12A .5059 .3727 .2307 .094 Uiso calc R 1 . . H C13 .6409(5) .2346(6) .2637(4) .0950(19) Uani d . 1 . . C H13A .7144 .2598 .2337 .114 Uiso calc R 1 . . H C14 .6549(6) .1340(6) .3096(3) .0847(18) Uani d . 1 . . C H14A .7384 .0904 .3115 .102 Uiso calc R 1 . . H C15 .5493(6) .0962(5) .3524(3) .0835(17) Uani d . 1 . . C H15A .5608 .0272 .3845 .100 Uiso calc R 1 . . H C16 .4233(5) .1583(4) .3499(3) .0640(12) Uani d . 1 . . C H16A .3500 .1300 .3791 .077 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 .0288(5) .0857(9) .0762(7) -.0162(5) -.0046(5) -.0068(6) S2 .0406(6) .0450(6) .0680(6) -.0074(4) -.0201(5) .0020(5) S3 .0453(6) .0449(6) .0717(7) .0123(4) -.0236(5) -.0122(5) S4 .0366(6) .0642(7) .0715(7) .0171(5) -.0079(5) -.0028(6) N1 .0275(15) .0461(17) .0511(15) -.0045(13) -.0020(14) .0000(15) N2 .0403(18) .051(2) .0545(17) .0127(15) -.0145(15) -.0141(16) C1 .0243(17) .042(2) .0521(18) -.0032(15) -.0099(15) .0044(17) C2 .036(2) .047(2) .090(3) -.0049(18) -.003(2) -.007(2) C3 .036(2) .067(3) .076(3) .003(2) .004(2) .000(3) C4 .033(2) .066(3) .073(3) -.0161(19) -.016(2) .018(2) C5 .059(3) .055(3) .084(3) -.028(2) -.013(3) .000(2) C6 .047(2) .049(2) .068(3) -.0102(19) .003(2) -.011(2) C7 .042(2) .066(3) .068(2) -.012(2) -.005(2) .013(2) C8 .0288(18) .041(2) .058(2) .0007(15) -.0030(17) -.0158(18) C9 .0330(19) .043(2) .0482(17) .0050(16) .0011(16) .0005(17) C10 .071(3) .071(3) .088(3) .026(3) -.031(3) -.034(3) C11 .033(2) .047(2) .062(2) .0095(17) -.0154(18) -.010(2) C12 .048(3) .096(4) .090(4) .003(3) -.003(3) .022(3) C13 .046(3) .135(5) .105(4) .010(3) .012(3) .010(4) C14 .054(3) .122(5) .076(3) .038(3) -.022(3) -.038(4) C15 .090(4) .067(3) .092(4) .037(3) -.039(3) -.019(3) C16 .055(3) .055(3) .082(3) .012(2) -.012(2) -.005(2) 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 . 1.647(4) yes S2 C8 . 1.810(4) yes S2 S3 . 2.0128(14) yes S3 C9 . 1.805(4) yes S4 C9 . 1.652(4) yes N1 C8 . 1.339(5) yes N1 C1 . 1.447(4) yes N1 C7 . 1.477(5) yes N2 C9 . 1.339(5) yes N2 C11 . 1.444(5) yes N2 C10 . 1.469(5) yes C1 C6 . 1.376(5) ? C1 C2 . 1.390(5) ? C2 C3 . 1.380(5) ? C3 C4 . 1.380(6) ? C4 C5 . 1.353(6) ? C5 C6 . 1.389(6) ? C11 C16 . 1.358(6) ? C11 C12 . 1.372(6) ? C12 C13 . 1.406(7) ? C13 C14 . 1.345(8) ? C14 C15 . 1.338(8) ? C15 C16 . 1.383(6) ?