data_2200169 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m55 _journal_page_last m56 _publ_section_title ; Bis(\m-N-butyl-N-ethyldithiocarbamato-S:S')bis[(N-butyl-N- ethyldithiocarbamato)zinc(II)] ; loop_ _publ_author_name 'Baba, Ibrahim' 'Farina, Yang' 'Kassim, Karimah' 'Othman, A. Hamid' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' 'Ng, Seik Weng' _chemical_formula_moiety 'C28 H56 N4 S8 Zn2' _chemical_formula_sum 'C28 H56 N4 S8 Zn2' _chemical_formula_iupac '[Zn2 (C7 H14 N S2)4]' _chemical_formula_weight 835.99 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 14.7301(2) _cell_length_b 12.0254(2) _cell_length_c 23.79600(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4215.11(9) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.317 _diffrn_ambient_temperature 298(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 .01584(3) .46435(3) .42416(2) .0603(2) Uani d . 1 . . Zn S1 .06436(7) .28027(7) .41416(3) .0684(3) Uani d . 1 . . S S2 -.02709(7) .41446(8) .32706(4) .0691(3) Uani d . 1 . . S S3 .08445(8) .63874(8) .41903(4) .0768(3) Uani d . 1 . . S S4 .12047(6) .50962(7) .52327(4) .0597(2) Uani d . 1 . . S N1 .0193(2) .2026(2) .31310(10) .0740(10) Uani d . 1 . . N N2 .1683(2) .7232(2) .50780(10) .0610(10) Uani d . 1 . . N C1 .0190(2) .2898(3) .34710(10) .0600(10) Uani d . 1 A . C C2 -.0195(4) .2080(4) .2550(2) .103(2) Uani d . 1 A . C C3 -.1165(4) .1744(5) .2539(2) .151(2) Uani d . 1 . . C C4 .0569(4) .0942(3) .3296(2) .1010(10) Uani d PD .50 A 1 C C5 .1509(9) .0700(10) .3100(10) .115(3) Uani d PDU .50 A 1 C C6 .1680(10) -.0530(10) .3195(5) .138(4) Uani d PDU .50 A 1 C C7 .2670(10) -.071(2) .3213(7) .173(5) Uani d PDU .50 A 1 C C4' .0569(4) .0942(3) .3296(2) .1010(10) Uani d PD .50 A 2 C C5' .1567(7) .0850(10) .3180(10) .115(3) Uani d PD .50 A 2 C C6' .1920(10) -.0230(10) .3411(5) .138(4) Uani d PD .50 A 2 C C7' .2370(10) -.094(2) .3000(6) .173(5) Uani d PD .50 A 2 C C8 .1277(2) .6343(2) .48630(10) .0550(10) Uani d . 1 . . C C9 .1764(3) .8286(3) .4762(2) .0800(10) Uani d . 1 . . C C10 .0965(3) .9051(4) .4865(2) .107(2) Uani d . 1 . . C C11 .2067(2) .7240(3) .56510(10) .0720(10) Uani d D 1 . . C C12 .3068(3) .6979(5) .5652(2) .0990(10) Uani d D 1 . . C C13 .3476(4) .7050(7) .6232(2) .173(3) Uani d D 1 . . C C14 .3247(7) .6064(8) .6557(3) .262(6) Uani d D 1 . . C H2a -.0139 .2833 .2408 .123 Uiso calc R 1 . . H H2b .0150 .1594 .2305 .123 Uiso calc R 1 . . H H3a -.1390 .1789 .2161 .226 Uiso calc R 1 A . H H3b -.1511 .2232 .2776 .226 Uiso calc R 1 . . H H3C -.1222 .0994 .2673 .226 Uiso calc R 1 . . H H4a .0168 .0365 .3156 .121 Uiso calc PR .50 A 1 H H4b .0564 .0896 .3703 .121 Uiso calc PR .50 A 1 H H5a .1947 .1141 .3301 .139 Uiso calc PR .50 A 1 H H5b .1565 .0868 .2699 .139 Uiso calc PR .50 A 1 H H6a .1409 -.0759 .3548 .165 Uiso calc PR .50 A 1 H H6b .1414 -.0966 .2895 .165 Uiso calc PR .50 A 1 H H7a .2794 -.1486 .3276 .260 Uiso calc PR .50 A 1 H H7b .2930 -.0282 .3514 .260 Uiso calc PR .50 A 1 H H7c .2936 -.0485 .2863 .260 Uiso calc PR .50 A 1 H H4'1 .0250 .0359 .3094 .121 Uiso calc PR .50 A 2 H H4'2 .0466 .0828 .3694 .121 Uiso calc PR .50 A 2 H H5'1 .1672 .0873 .2774 .139 Uiso calc PR .50 A 2 H H5'2 .1887 .1467 .3347 .139 Uiso calc PR .50 A 2 H H6'1 .2343 -.0063 .3710 .165 Uiso calc PR .50 A 2 H H6'2 .1413 -.0633 .3574 .165 Uiso calc PR .50 A 2 H H7'1 .2570 -.1607 .3180 .260 Uiso calc PR .50 A 2 H H7'2 .2877 -.0553 .2842 .260 Uiso calc PR .50 A 2 H H7'3 .1946 -.1125 .2706 .260 Uiso calc PR .50 A 2 H H9a .1803 .8122 .4363 .096 Uiso calc R 1 . . H H9b .2319 .8661 .4872 .096 Uiso calc R 1 . . H H10a .1043 .9723 .4653 .161 Uiso calc R 1 . . H H10b .0931 .9226 .5258 .161 Uiso calc R 1 . . H H10c .0415 .8688 .4750 .161 Uiso calc R 1 . . H H11a .1750 .6697 .5880 .086 Uiso calc R 1 . . H H11b .1971 .7967 .5818 .086 Uiso calc R 1 . . H H12a .3160 .6235 .5505 .119 Uiso calc R 1 . . H H12b .3380 .7496 .5406 .119 Uiso calc R 1 . . H H13a .4130 .7117 .6203 .207 Uiso calc R 1 . . H H13b .3247 .7706 .6422 .207 Uiso calc R 1 . . H H14a .3511 .6120 .6925 .393 Uiso calc R 1 . . H H14b .3481 .5416 .6371 .393 Uiso calc R 1 . . H H14c .2599 .6005 .6590 .393 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 Zn1 .0644(3) .0519(3) .0644(3) -.0003(2) .0004(2) -.0111(2) S1 .0812(6) .0612(5) .0629(5) .0155(4) -.0111(4) -.0080(4) S2 .0868(6) .0580(5) .0624(5) .0064(4) -.0145(4) -.0073(4) S3 .0958(7) .0708(6) .0637(5) -.0241(5) -.0127(5) .0003(4) S4 .0559(5) .0495(4) .0736(5) .0071(3) -.0023(4) -.0065(3) N1 .095(2) .057(2) .070(2) .005(2) -.008(2) -.0150(10) N2 .056(2) .057(2) .071(2) -.0080(10) -.0100(10) -.0050(10) C1 .063(2) .051(2) .066(2) -.0010(10) .000(2) -.011(2) C2 .149(5) .079(3) .079(3) .020(3) -.025(3) -.030(2) C3 .162(6) .128(5) .161(5) -.036(4) -.058(4) -.014(4) C4 .154(5) .050(2) .097(3) .012(2) -.005(3) -.014(2) C5 .143(5) .091(5) .112(7) .048(4) .010(4) .000(5) C6 .194(9) .142(9) .076(8) .075(8) .002(6) -.006(6) C7 .200(10) .148(9) .170(10) .073(9) -.089(8) -.026(7) C4' .154(5) .050(2) .097(3) .012(2) -.005(3) -.014(2) C5' .143(5) .091(5) .112(7) .048(4) .010(4) .000(5) C6' .194(9) .142(9) .076(8) .075(8) .002(6) -.006(6) C7' .200(10) .148(9) .170(10) .073(9) -.089(8) -.026(7) C8 .045(2) .055(2) .066(2) .0020(10) .0020(10) -.0070(10) C9 .089(3) .061(2) .090(3) -.024(2) -.017(2) .004(2) C10 .141(4) .060(3) .121(4) .012(3) -.006(3) .007(2) C11 .072(2) .070(2) .074(2) .00(2) -.016(2) -.009(2) C12 .067(3) .124(4) .107(3) -.011(2) -.020(2) .008(3) C13 .099(4) .277(9) .142(5) -.027(5) -.037(4) .090(6) C14 .210(10) .41(2) .170(8) .000(10) -.056(7) .067(9) 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 S1 . 2.3380(10) yes Zn1 S2 . 2.4700(10) yes Zn1 S3 . 2.3310(10) yes Zn1 S4 . 2.8700(10) yes Zn1 S4 5_566 2.3860(10) yes S1 C1 . 1.735(3) no S2 C1 . 1.713(3) no S3 C8 . 1.723(3) no S4 C8 . 1.742(3) no N1 C1 . 1.324(4) no N1 C4 . 1.470(5) no N1 C2 . 1.497(5) no N2 C8 . 1.327(4) no N2 C11 . 1.477(4) no N2 C9 . 1.479(4) no C2 C3 . 1.485(6) no C4 C5 . 1.494(7) no C5 C6 . 1.515(8) no C6 C7 . 1.475(8) no C5' C6' . 1.500(8) no C6' C7' . 1.458(8) no C9 C10 . 1.514(6) no C11 C12 . 1.509(5) no C12 C13 . 1.508(5) no C13 C14 . 1.455(7) no C2 H2a . .9700 no C2 H2b . .9700 no C3 H3a . .9600 no C3 H3b . .9600 no C3 H3C . .9600 no C4 H4a . .9700 no C4 H4b . .9700 no C5 H5a . .9700 no C5 H5b . .9700 no C6 H6a . .9700 no C6 H6b . .9700 no C7 H7a . .9600 no C7 H7b . .9600 no C7 H7C . .9600 no C5' H5'1 . .9700 no C5' H5'2 . .9700 no C6' H6'1 . .9700 no C6' H6'2 . .9700 no C7' H7'1 . .9600 no C7' H7'2 . .9600 no C7' H7'3 . .9600 no C9 H9a . .9700 no C9 H9b . .9700 no C10 H10a . .9600 no C10 H10b . .9600 no C10 H10c . .9600 no C11 H11a . .9700 no C11 H11b . .9700 no C12 H12a . .9700 no C12 H12b . .9700 no C13 H13a . .9700 no C13 H13b . .9700 no C14 H14a . .9600 no C14 H14b . .9600 no C14 H14c . .9600 no