#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009077.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_2009077 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1639 _journal_page_last 1641 _publ_section_title ; Diiodobis(4-methoxybenzaldehyde thiosemicarbazone-S)cadmium(II) ; loop_ _publ_author_name 'Yu-Peng Tian' 'Wen-Tao Yu' 'Min-Hua Jiang' 'S. Shanmuga Sundara Raj' 'Ping Yang' 'Hoong-Kun Fun' _chemical_formula_sum 'C18 H22 Cd I2 N6 O2 S2' _chemical_formula_iupac '[Cd (C9 H11 N3 O S)2 I2]' _chemical_formula_weight 784.74 _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 14.02680(10) _cell_length_b 15.0988(2) _cell_length_c 13.3565(2) _cell_angle_alpha 90.00 _cell_angle_beta 111.160(10) _cell_angle_gamma 90.00 _cell_volume 2638.02(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.976 _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 Cd1 .42157(2) .721008(19) .72666(2) .03963(8) Uani d . 1 . . Cd I1 .58860(2) .628970(18) .72132(2) .04802(9) Uani d . 1 . . I I2 .26804(3) .62151(2) .74370(3) .05813(10) Uani d . 1 . . I S1 .35362(7) .82196(7) .55920(8) .0415(2) Uani d . 1 . . S S2 .48263(7) .83943(6) .87550(7) .03730(19) Uani d . 1 . . S O1 1.0931(2) .9790(2) .6718(3) .0678(10) Uani d . 1 . . O O2 -.0050(3) 1.2315(2) 1.1131(3) .0612(8) Uani d . 1 . . O N1 .6292(2) .8796(2) .5674(3) .0405(7) Uani d . 1 . . N N2 .5372(2) .8369(2) .5492(3) .0411(7) Uani d . 1 . . N H2B .5257 .7856 .5191 .049 Uiso calc R 1 . . H N3 .4867(3) .9565(2) .6208(3) .0539(9) Uani d . 1 . . N H3B .5437 .9820 .6282 .065 Uiso calc R 1 . . H H3C .4423 .9832 .6406 .065 Uiso calc R 1 . . H N4 .2810(2) .9787(2) .9491(3) .0407(7) Uani d . 1 . . N N5 .3672(2) .9310(2) .9538(3) .0400(7) Uani d . 1 . . N H5B .4186 .9275 1.0132 .048 Uiso calc R 1 . . H N6 .2894(2) .8949(2) .7773(3) .0448(8) Uani d . 1 . . N H6B .2359 .9234 .7761 .054 Uiso calc R 1 . . H H6C .2902 .8691 .7202 .054 Uiso calc R 1 . . H C1 .8012(3) .8727(3) .5773(3) .0407(8) Uani d . 1 . . C C2 .8135(3) .9648(3) .5800(4) .0480(10) Uani d . 1 . . C H2A .7563 1.0012 .5615 .058 Uiso calc R 1 . . H C3 .9099(3) 1.0023(3) .6097(4) .0512(10) Uani d . 1 . . C H3A .9175 1.0635 .6105 .061 Uiso calc R 1 . . H C4 .9947(3) .9478(3) .6382(4) .0462(9) Uani d . 1 . . C C5 .9831(3) .8562(3) .6324(4) .0526(11) Uani d . 1 . . C H5A 1.0402 .8197 .6490 .063 Uiso calc R 1 . . H C6 .8872(3) .8198(3) .6022(4) .0479(10) Uani d . 1 . . C H6A .8799 .7586 .5982 .057 Uiso calc R 1 . . H C7 .7008(3) .8339(3) .5563(3) .0436(9) Uani d . 1 . . C H7A .6890 .7752 .5345 .052 Uiso calc R 1 . . H C8 .4674(3) .8759(2) .5787(3) .0357(7) Uani d . 1 . . C C9 1.1084(4) 1.0726(4) .6739(6) .0773(18) Uani d . 1 . . C H9A 1.1803 1.0852 .6989 .116 Uiso calc R 1 . . H H9B 1.0790 1.0994 .7213 .116 Uiso calc R 1 . . H H9C 1.0760 1.0962 .6028 .116 Uiso calc R 1 . . H C10 .2115(3) 1.0789(3) 1.0455(3) .0392(8) Uani d . 1 . . C C11 .1091(3) 1.0708(3) .9809(3) .0446(9) Uani d . 1 . . C H11A .0903 1.0314 .9236 .054 Uiso calc R 1 . . H C12 .0342(3) 1.1205(3) 1.0003(4) .0479(10) Uani d . 1 . . C H12A -.0340 1.1143 .9563 .057 Uiso calc R 1 . . H C13 .0620(3) 1.1796(3) 1.0859(4) .0452(9) Uani d . 1 . . C C14 .1645(3) 1.1906(3) 1.1497(4) .0505(10) Uani d . 1 . . C H14A .1834 1.2321 1.2049 .061 Uiso calc R 1 . . H C15 .2380(3) 1.1395(3) 1.1309(3) .0490(10) Uani d . 1 . . C H15A .3061 1.1454 1.1755 .059 Uiso calc R 1 . . H C16 .2925(3) 1.0252(3) 1.0328(3) .0407(8) Uani d . 1 . . C H16A .3559 1.0247 1.0883 .049 Uiso calc R 1 . . H C17 .3701(3) .8907(2) .8668(3) .0342(7) Uani d . 1 . . C C18 -.1102(4) 1.2158(4) 1.0635(6) .0812(18) Uani d . 1 . . C H18A -.1473 1.2570 1.0904 .122 Uiso calc R 1 . . H H18B -.1254 1.1564 1.0788 .122 Uiso calc R 1 . . H H18C -.1300 1.2232 .9873 .122 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 Cd1 .03954(15) .03407(14) .04644(16) .00344(11) .01693(12) .00239(11) I1 .03901(14) .04346(15) .06101(17) .01086(11) .01734(12) .00414(12) I2 .0632(2) .05882(19) .05819(18) -.02184(14) .02888(15) -.00627(13) S1 .0314(4) .0493(5) .0406(5) -.0001(4) .0092(4) .0064(4) S2 .0287(4) .0379(5) .0423(5) .0042(3) .0092(3) .0007(4) O1 .0299(14) .0544(19) .106(3) .0014(14) .0085(16) .0163(19) O2 .0492(18) .059(2) .079(2) .0077(15) .0279(16) -.0105(17) N1 .0360(16) .0383(17) .0482(18) -.0054(13) .0162(14) -.0026(14) N2 .0391(17) .0347(16) .0524(18) -.0053(13) .0200(14) -.0083(14) N3 .056(2) .0388(18) .077(3) -.0050(16) .037(2) -.0117(18) N4 .0375(16) .0376(17) .0477(18) .0063(13) .0160(14) .0024(14) N5 .0337(15) .0415(17) .0427(16) .0076(13) .0112(13) .0011(14) N6 .0339(16) .0465(19) .0475(18) .0112(14) .0068(14) -.0072(15) C1 .0391(19) .0363(19) .050(2) .0001(15) .0194(16) -.0028(16) C2 .0338(19) .037(2) .070(3) .0040(16) .0150(18) .0002(19) C3 .036(2) .036(2) .077(3) .0022(16) .015(2) .003(2) C4 .0315(18) .048(2) .056(2) .0030(16) .0130(17) .0044(19) C5 .041(2) .041(2) .076(3) .0127(18) .022(2) .007(2) C6 .047(2) .0336(19) .069(3) .0046(17) .028(2) .0003(18) C7 .043(2) .037(2) .052(2) -.0030(16) .0192(17) -.0087(17) C8 .0377(18) .0351(18) .0333(17) .0007(14) .0117(14) .0033(14) C9 .041(2) .059(3) .114(5) -.009(2) .007(3) .021(3) C10 .0401(19) .0349(19) .045(2) .0007(15) .0187(16) .0022(15) C11 .044(2) .0342(19) .054(2) -.0056(16) .0149(18) -.0070(17) C12 .038(2) .039(2) .064(3) -.0041(16) .0150(18) -.0009(18) C13 .046(2) .037(2) .058(2) .0018(17) .0253(19) -.0004(18) C14 .050(2) .050(2) .049(2) .0036(19) .0156(19) -.0107(19) C15 .040(2) .055(3) .048(2) .0023(18) .0113(17) -.0063(19) C16 .0379(19) .0363(19) .048(2) -.0021(16) .0161(16) .0005(16) C17 .0315(16) .0283(16) .0430(18) .0010(13) .0136(14) .0030(14) C18 .051(3) .081(4) .114(5) .005(3) .033(3) -.022(4) 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 Cd1 S2 . 2.5795(10) y Cd1 S1 . 2.5875(10) y Cd1 I2 . 2.7020(4) y Cd1 I1 . 2.7470(4) y S1 C8 . 1.725(4) y S2 C17 . 1.724(4) y O1 C4 . 1.372(5) y O1 C9 . 1.429(6) y O2 C13 . 1.368(5) y O2 C18 . 1.403(6) y N1 C7 . 1.271(5) y N1 N2 . 1.384(4) y N2 C8 . 1.319(5) y N3 C8 . 1.327(5) y N4 C16 . 1.280(5) y N4 N5 . 1.389(4) y N5 C17 . 1.326(5) y N6 C17 . 1.318(5) y C1 C6 . 1.383(5) ? C1 C2 . 1.400(6) ? C1 C7 . 1.454(5) ? C2 C3 . 1.386(6) ? C3 C4 . 1.381(6) ? C4 C5 . 1.392(6) ? C5 C6 . 1.372(6) ? C10 C11 . 1.388(5) ? C10 C15 . 1.404(6) ? C10 C16 . 1.454(5) ? C11 C12 . 1.389(6) ? C12 C13 . 1.391(6) ? C13 C14 . 1.392(6) ? C14 C15 . 1.381(6) ?