#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012206.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_2012206 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1032 _journal_page_last 1035 _publ_section_title ; Tetra(2-amino-5-methyl-1,3,4-thiadiazole-N)chlorocopper(II) chloride monohydrate and tetra(2-amino-5-ethyl-1,3,4-thiadiazole-N)chlorocopper(II) chloride ; loop_ _publ_author_name 'Lynch, Daniel E.' 'Ewington, Jonathan' _chemical_formula_moiety 'C12 H20 Cl Cu N12 S4 + , Cl - , H2 O' _chemical_formula_sum 'C12 H22 Cl2 Cu N12 O S4' _chemical_formula_iupac '[CuCl(C3 H5 N3 S)4 ]Cl , H2 O' _chemical_formula_weight 613.15 _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 12.7183(2) _cell_length_b 15.3106(3) _cell_length_c 12.8865(2) _cell_angle_alpha 90 _cell_angle_beta 90.4820(9) _cell_angle_gamma 90 _cell_volume 2509.23(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.623 _diffrn_ambient_temperature 150(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 Cu1 .26304(2) .088224(19) .25913(2) .01566(11) Uani d . 1 . . Cu Cl1 .25140(5) .25576(4) .27156(5) .02003(15) Uani d . 1 . . Cl Cl2 .18676(6) .72637(5) .09052(6) .0365(2) Uani d . 1 . . Cl S1A .13011(5) -.01378(4) .56186(5) .02285(16) Uani d . 1 . . S C2A .1995(2) -.01996(17) .44566(19) .0200(5) Uani d . 1 . . C N21A .2332(2) -.09547(14) .40964(19) .0262(5) Uani d . 1 . . N H21A .2668 -.0976 .3503 .033 Uiso calc R 1 . . H H22A .2220 -.1437 .4450 .033 Uiso calc R 1 . . H N3A .21017(17) .05756(14) .40184(16) .0193(5) Uani d . 1 . . N N4A .16010(17) .12479(14) .45547(17) .0203(5) Uani d . 1 . . N C5A .1142(2) .09743(17) .5383(2) .0211(6) Uani d . 1 . . C C51A .0494(2) .15447(19) .6065(2) .0277(6) Uani d . 1 . . C H51A -.0197 .1275 .6167 .035 Uiso calc R 1 . . H H52A .0404 .2118 .5737 .035 Uiso calc R 1 . . H H53A .0848 .1616 .6738 .035 Uiso calc R 1 . . H S1B .60995(5) .07706(5) .34814(6) .02764(18) Uani d . 1 . . S C2B .4958(2) .12962(17) .3080(2) .0213(5) Uani d . 1 . . C N21B .4938(2) .21303(15) .2779(2) .0333(6) Uani d . 1 . . N H21B .4342 .2369 .2573 .042 Uiso calc R 1 . . H H22B .5520 .2441 .2785 .042 Uiso calc R 1 . . H N3B .41291(17) .07819(14) .30955(17) .0190(5) Uani d . 1 . . N N4B .43585(17) -.00594(14) .34313(17) .0214(5) Uani d . 1 . . N C5B .5339(2) -.01633(17) .3648(2) .0226(6) Uani d . 1 . . C C51B .5797(2) -.10071(19) .4023(2) .0293(6) Uani d . 1 . . C H51B .6099 -.0925 .4718 .037 Uiso calc R 1 . . H H52B .6348 -.1197 .3547 .037 Uiso calc R 1 . . H H53B .5243 -.1452 .4049 .037 Uiso calc R 1 . . H S1C .33157(6) .06330(5) -.08539(5) .02568(17) Uani d . 1 . . S C2C .3014(2) .12063(17) .02716(19) .0189(5) Uani d . 1 . . C N21C .2675(2) .20309(15) .02633(18) .0267(5) Uani d . 1 . . N H21C .2535 .2298 .0851 .033 Uiso calc R 1 . . H H22C .2591 .2308 -.0330 .033 Uiso calc R 1 . . H N3C .31609(17) .07445(14) .11166(16) .0186(5) Uani d . 1 . . N N4C .35293(18) -.00963(14) .09197(17) .0213(5) Uani d . 1 . . N C5C .3631(2) -.02505(18) -.0057(2) .0239(6) Uani d . 1 . . C C51C .3971(3) -.1113(2) -.0483(2) .0356(7) Uani d . 1 . . C H51C .4605 -.1033 -.0900 .044 Uiso calc R 1 . . H H52C .3408 -.1355 -.0919 .044 Uiso calc R 1 . . H H53C .4124 -.1515 .0091 .044 Uiso calc R 1 . . H S1D -.08151(5) .04405(5) .17629(5) .02463(17) Uani d . 1 . . S C2D .0249(2) .10239(17) .2254(2) .0204(5) Uani d . 1 . . C N21D .01343(19) .17733(15) .27680(18) .0258(5) Uani d . 1 . . N H21D .0692 .2058 .2995 .032 Uiso calc R 1 . . H H22D -.0499 .1983 .2880 .032 Uiso calc R 1 . . H N3D .11568(17) .06506(14) .20419(16) .0195(5) Uani d . 1 . . N N4D .10534(18) -.01330(14) .15040(17) .0219(5) Uani d . 1 . . N C5D .0090(2) -.03344(18) .1314(2) .0226(6) Uani d . 1 . . C C51D -.0263(2) -.11442(19) .0780(2) .0277(6) Uani d . 1 . . C H51D -.0626 -.0991 .0132 .035 Uiso calc R 1 . . H H52D -.0744 -.1466 .1231 .035 Uiso calc R 1 . . H H53D .0349 -.1510 .0626 .035 Uiso calc R 1 . . H O1W .66078(18) .33564(14) .27617(17) .0280(5) Uani d . 1 . . O H1W .653(3) .382(3) .308(3) .059(13) Uiso d . 1 . . H H2W .712(4) .311(3) .311(3) .060(13) Uiso 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 Cu1 .01624(18) .01742(18) .01333(16) .00005(11) .00023(12) .00026(11) Cl1 .0230(3) .0180(3) .0192(3) -.0001(2) .0007(2) -.0006(2) Cl2 .0310(4) .0298(4) .0488(5) -.0046(3) .0117(3) -.0145(3) S1A .0257(4) .0243(3) .0186(3) -.0005(3) .0047(3) .0033(3) C2A .0179(13) .0255(14) .0167(12) -.0017(10) .0004(10) .0028(11) N21A .0325(14) .0214(11) .0249(12) .0018(10) .0090(10) .0008(9) N3A .0200(11) .0203(11) .0174(10) .0005(9) .0011(9) .0013(9) N4A .0220(11) .0214(11) .0175(10) .0014(9) .0011(9) -.0008(9) C5A .0216(14) .0232(13) .0184(13) -.0016(10) -.0004(10) -.0003(10) C51A .0270(15) .0303(14) .0258(14) -.0043(12) .0066(12) -.0062(12) S1B .0176(3) .0304(4) .0348(4) -.0006(3) -.0047(3) .0021(3) C2B .0186(13) .0246(13) .0208(13) .0007(11) .0001(10) -.0009(11) N21B .0215(13) .0259(13) .0525(17) -.0038(10) -.0023(12) .0096(12) N3B .0179(11) .0206(11) .0185(11) .0002(9) -.0011(9) -.0005(9) N4B .0222(12) .0216(11) .0203(11) .0014(9) -.0003(9) .0001(9) C5B .0258(15) .0232(13) .0187(12) .0024(11) -.0007(11) -.0016(11) C51B .0304(16) .0287(15) .0287(15) .0079(12) -.0031(12) -.0002(12) S1C .0357(4) .0262(3) .0151(3) .0036(3) .0021(3) -.0019(3) C2C .0190(13) .0223(13) .0156(12) -.0004(10) .0007(10) .0011(10) N21C .0440(15) .0195(11) .0165(11) .0070(10) -.0019(10) .0002(9) N3C .0218(11) .0175(10) .0167(10) .0021(9) .0020(9) .0008(9) N4C .0235(12) .0198(11) .0207(11) .0047(9) .0039(9) -.0003(9) C5C .0266(15) .0234(14) .0218(13) .0019(11) .0016(11) -.0016(11) C51C .049(2) .0305(16) .0275(16) .0088(14) .0057(14) -.0061(13) S1D .0187(3) .0313(4) .0239(3) -.0028(3) -.0007(3) -.0008(3) C2D .0188(13) .0271(13) .0154(12) -.0006(11) -.0004(10) .0032(11) N21D .0195(12) .0280(12) .0297(13) .0010(9) .0021(10) -.0041(10) N3D .0201(11) .0221(11) .0163(10) -.0011(9) -.0021(9) -.0020(9) N4D .0227(12) .0207(11) .0223(11) -.0023(9) -.0004(9) -.0007(9) C5D .0265(15) .0246(13) .0166(12) -.0016(11) -.0008(11) .0028(11) C51D .0279(15) .0275(14) .0277(15) -.0065(12) -.0026(12) -.0003(12) O1W .0301(12) .0223(11) .0317(11) .0001(9) .0015(9) .0002(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 Cu1 N3A . 2.019(2) yes Cu1 N3B . 2.014(2) yes Cu1 N3C . 2.033(2) yes Cu1 N3D . 2.029(2) yes Cu1 Cl1 . 2.5744(7) yes S1A C5A . 1.741(3) ? S1A C2A . 1.747(2) ? C2A N21A . 1.318(3) ? C2A N3A . 1.322(3) ? N21A H21A . .88 ? N21A H22A . .88 ? N3A N4A . 1.396(3) ? N4A C5A . 1.291(3) ? C5A C51A . 1.492(4) ? C51A H51A . .98 ? C51A H52A . .98 ? C51A H53A . .98 ? S1B C2B . 1.735(3) ? S1B C5B . 1.741(3) ? C2B N3B . 1.316(3) ? C2B N21B . 1.335(4) ? N21B H21B . .88 ? N21B H22B . .88 ? N3B N4B . 1.389(3) ? N4B C5B . 1.286(4) ? C5B C51B . 1.495(4) ? C51B H51B . .98 ? C51B H52B . .98 ? C51B H53B . .98 ? S1C C2C . 1.741(3) ? S1C C5C . 1.743(3) ? C2C N3C . 1.310(3) ? C2C N21C . 1.334(3) ? N21C H21C . .88 ? N21C H22C . .88 ? N3C N4C . 1.394(3) ? N4C C5C . 1.288(3) ? C5C C51C . 1.495(4) ? C51C H51C . .98 ? C51C H52C . .98 ? C51C H53C . .98 ? S1D C2D . 1.737(3) ? S1D C5D . 1.755(3) ? C2D N3D . 1.318(3) ? C2D N21D . 1.334(3) ? N21D H21D . .88 ? N21D H22D . .88 ? N3D N4D . 1.391(3) ? N4D C5D . 1.285(4) ? C5D C51D . 1.486(4) ? C51D H51D . .98 ? C51D H52D . .98 ? C51D H53D . .98 ? O1W H1W . .83(5) ? O1W H2W . .88(5) ?