#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012437.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_2012437 loop_ _publ_author_name 'Ibrahim Abdul Razak' 'Anwar Usman' 'Hoong-Kun Fun' 'Bohari M. Yamin' 'Goh Wooi Keat' _publ_section_title ; Bis(acetato)bis(trimethylenethiourea)zinc(II) monohydrate ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m31 _journal_page_last m33 _journal_volume 58 _journal_year 2002 _chemical_formula_moiety 'C12 H22 N4 O4 S2 Zn, H2 O' _chemical_formula_sum 'C12 H24 N4 O5 S2 Zn' _chemical_formula_weight 433.84 _chemical_melting_point 400 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 90.8370(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.75170(10) _cell_length_b 17.3654(2) _cell_length_c 13.0543(2) _cell_measurement_temperature 293(2) _cell_volume 1983.74(4) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.453 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '400K' was changed to '400' - the value should be numeric and without a unit designator. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2012437 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 Zn1 .57847(4) .250169(19) .53877(3) .0358(2) Uani d . 1 . . Zn S1 .76157(11) .31906(6) .44927(7) .0499(3) Uani d . 1 . . S S2 .34630(11) .24216(5) .44875(8) .0451(3) Uani d . 1 . . S O1 .6330(3) .14138(14) .56550(18) .0507(7) Uani d . 1 . . O O2 .6449(4) .10394(15) .4038(2) .0618(8) Uani d . 1 . . O O3 .5858(3) .27839(14) .68607(17) .0464(6) Uani d . 1 . . O O4 .4660(3) .38806(15) .65645(18) .0536(7) Uani d . 1 . . O N1 .6499(4) .23990(17) .2885(3) .0505(9) Uani d . 1 . . N H1A .6629 .2006 .3277 .061 Uiso calc R 1 . . H N2 .6875(4) .36776(18) .2620(2) .0531(8) Uani d . 1 . . N H2A .7165 .4118 .2855 .064 Uiso calc R 1 . . H N3 .1875(3) .34003(17) .3369(2) .0432(7) Uani d . 1 B . N H3A .1687 .2998 .3005 .052 Uiso calc R 1 . . H N4 .3255(4) .39478(16) .4667(2) .0487(8) Uani d . 1 B . N H4A .3880 .3885 .5175 .058 Uiso calc R 1 . . H C1 .6593(5) .0923(2) .4966(3) .0492(9) Uani d . 1 . . C C2 .7095(7) .0134(2) .5336(4) .0832(16) Uani d . 1 . . C H2B .8057 .0177 .5694 .125 Uiso calc R 1 . . H H2C .7204 -.0203 .4759 .125 Uiso calc R 1 . . H H2D .6343 -.0071 .5789 .125 Uiso calc R 1 . . H C3 .5250(4) .34119(19) .7156(3) .0389(8) Uani d . 1 . . C C4 .5290(5) .3577(3) .8281(3) .0589(11) Uani d . 1 . . C H4B .4762 .3176 .8638 .088 Uiso calc R 1 . . H H4C .4801 .4061 .8408 .088 Uiso calc R 1 . . H H4D .6332 .3599 .8519 .088 Uiso calc R 1 . . H C5 .6940(4) .30764(19) .3243(3) .0419(8) Uani d . 1 . . C C6 .5805(7) .2266(3) .1874(3) .0710(14) Uani d . 1 . . C H6A .4992 .1889 .1925 .085 Uiso calc R 1 . . H H6B .6566 .2067 .1411 .085 Uiso calc R 1 . . H C7 .5176(6) .3007(3) .1467(3) .0680(13) Uani d . 1 . . C H7A .4268 .3147 .1842 .082 Uiso calc R 1 . . H H7B .4888 .2945 .0751 .082 Uiso calc R 1 . . H C8 .6346(6) .3636(3) .1570(3) .0702(13) Uani d . 1 . . C H8A .7199 .3531 .1126 .084 Uiso calc R 1 . . H H8B .5898 .4125 .1367 .084 Uiso calc R 1 . . H C9 .2838(4) .33344(19) .4158(2) .0370(8) Uani d . 1 . . C C10 .1116(5) .4125(2) .3085(3) .0573(10) Uani d . 1 . . C H10A .0151 .4168 .3437 .069 Uiso calc PR .75 A 1 H H10B .0910 .4135 .2353 .069 Uiso calc PR .75 A 1 H H10C .0046 .4031 .2925 .069 Uiso calc PR .25 A 2 H H10D .1591 .4344 .2485 .069 Uiso calc PR .25 A 2 H C11A .2140(8) .4780(3) .3380(5) .0673(17) Uani d P .75 B 1 C H11A .2990 .4797 .2912 .081 Uiso calc PR .75 B 1 H H11B .1576 .5258 .3305 .081 Uiso calc PR .75 B 1 H C11B .1257(18) .4666(9) .3961(13) .049(4) Uani d P .25 B 2 C H11C .0956 .5174 .3725 .059 Uiso calc PR .25 B 2 H H11D .0534 .4510 .4478 .059 Uiso calc PR .25 B 2 H C12 .2750(6) .4727(2) .4445(3) .0680(13) Uani d . 1 . . C H12A .3601 .5080 .4531 .082 Uiso calc PR .75 B 1 H H12B .1962 .4875 .4922 .082 Uiso calc PR .75 B 1 H H12C .2691 .5025 .5072 .082 Uiso calc PR .25 B 2 H H12D .3459 .4980 .3990 .082 Uiso calc PR .25 B 2 H O1W .2152(4) .47623(19) .7228(3) .0646(8) Uani d D 1 . . O H1W1 .182(7) .457(4) .779(4) .14(3) Uiso d D 1 . . H H2W1 .277(6) .446(3) .707(5) .12(2) Uiso d D 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 Zn1 .0469(3) .0312(3) .0292(3) .00422(16) -.0008(2) -.00182(14) S1 .0564(6) .0465(6) .0466(6) -.0130(4) -.0005(4) .0017(4) S2 .0473(6) .0366(5) .0511(7) -.0026(4) -.0114(4) -.0032(4) O1 .0792(19) .0347(13) .0382(15) .0122(12) -.0008(12) -.0029(11) O2 .108(2) .0390(15) .0391(17) -.0013(15) .0103(14) -.0018(11) O3 .0658(17) .0402(14) .0332(14) .0130(13) -.0029(11) -.0062(11) O4 .0799(18) .0445(15) .0358(14) .0166(13) -.0117(12) -.0011(11) N1 .080(3) .0390(18) .0323(19) -.0068(15) .0064(16) .0036(12) N2 .073(2) .0404(18) .046(2) -.0016(16) .0104(16) .0070(14) N3 .0529(18) .0409(17) .0357(17) -.0010(14) -.0077(13) -.0043(13) N4 .069(2) .0394(17) .0375(17) .0030(15) -.0204(14) -.0047(13) C1 .065(2) .0324(19) .050(3) .0035(17) .0095(18) .0001(17) C2 .139(5) .046(3) .065(3) .033(3) .002(3) .004(2) C3 .049(2) .0343(18) .0338(19) -.0006(16) -.0030(15) -.0059(15) C4 .078(3) .066(3) .032(2) .024(2) -.0161(18) -.0139(18) C5 .047(2) .0363(19) .043(2) -.0018(16) .0124(16) .0032(16) C6 .114(4) .057(3) .042(3) -.022(3) .011(2) -.004(2) C7 .075(3) .093(4) .035(2) .000(3) -.007(2) .002(2) C8 .111(4) .051(2) .049(3) .011(3) .017(2) .012(2) C9 .0406(18) .0412(19) .0294(18) -.0015(15) .0044(14) .0004(14) C10 .067(3) .054(3) .051(2) .007(2) -.0092(19) .0046(19) C11A .092(5) .048(3) .062(4) -.005(3) -.032(4) .014(3) C11B .048(9) .047(9) .052(10) .008(7) -.001(7) .005(7) C12 .103(4) .040(2) .060(3) .004(2) -.027(2) -.0026(19) O1W .089(2) .0424(16) .063(2) .0147(16) .0091(17) .0125(15) 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 Zn1 O1 . 1.978(2) yes Zn1 O3 . 1.984(2) yes Zn1 S1 . 2.3280(10) yes Zn1 S2 . 2.3370(10) yes S1 C5 . 1.739(4) yes S2 C9 . 1.729(3) yes O1 C1 . 1.263(4) ? O2 C1 . 1.233(4) ? O3 C3 . 1.276(4) ? O4 C3 . 1.230(4) ? N1 C5 . 1.322(4) yes N1 C6 . 1.463(6) ? N1 H1A . .8600 ? N2 C5 . 1.324(4) yes N2 C8 . 1.442(6) ? N2 H2A . .8600 ? N3 C9 . 1.326(4) yes N3 C10 . 1.468(5) ? N3 H3A . .8600 ? N4 C9 . 1.305(4) yes N4 C12 . 1.452(5) ? N4 H4A . .8600 ? C1 C2 . 1.516(5) ? C2 H2B . .9600 ? C2 H2C . .9600 ? C2 H2D . .9600 ? C3 C4 . 1.497(5) ? C4 H4B . .9600 ? C4 H4C . .9600 ? C4 H4D . .9600 ? C6 C7 . 1.494(7) ? C6 H6A . .9700 ? C6 H6B . .9700 ? C7 C8 . 1.502(6) ? C7 H7A . .9700 ? C7 H7B . .9700 ? C8 H8A . .9700 ? C8 H8B . .9700 ? C10 C11B . 1.484(16) ? C10 C11A . 1.496(7) ? C10 H10A . .9700 ? C10 H10B . .9700 ? C10 H10C . .9700 ? C10 H10D . .9700 ? C11A C12 . 1.485(7) ? C11A H11A . .9700 ? C11A H11B . .9700 ? C11B C12 . 1.447(16) ? C11B H11C . .9700 ? C11B H11D . .9700 ? C12 H12A . .9700 ? C12 H12B . .9700 ? C12 H12C . .9700 ? C12 H12D . .9700 ? O1W H1W1 . .86(4) ? O1W H2W1 . .79(4) ?