data_2011466 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e430 _journal_page_last e431 _publ_section_title ; catena-Poly[[[bis(N,N'-diphenylthiourea)cadmium(II)]-di-\m-thiocyanato] dihydrate] ; loop_ _publ_author_name 'Zhu, Huai-Gang' 'Yang, Guang' 'Chen, Xiao-Ming' 'Ng, Seik Weng' _chemical_formula_sum 'C28 H28 Cd N6 O2 S4' _chemical_formula_structural 'Cd (N C S)2 (C13 H12 N2 S)2, 2(H2O)' _chemical_formula_iupac '[Cd (N C S)2 (C13 H12 N2 S)2], 2H2 O' _chemical_formula_weight 721.20 _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 5.643(2) _cell_length_b 15.625(8) _cell_length_c 17.641(8) _cell_angle_alpha 90.00 _cell_angle_beta 89.98(4) _cell_angle_gamma 90.00 _cell_volume 1555.0(10) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.540 _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 Cd1 .5000 .5000 .5000 .03460(10) Uani d S 1 . . Cd S1 .22420(10) .50856(6) .37042(4) .0477(2) Uani d . 1 . . S S2 .69070(10) .36619(5) .43860(4) .0377(2) Uani d . 1 . . S O1w .7507(9) .0194(3) .5304(2) .119(2) Uani d . 1 . . O N1 -.2007(5) .5787(2) .4231(2) .0470(10) Uani d . 1 . . N N2 .8030(5) .2088(2) .48290(10) .0390(10) Uani d . 1 . . N N3 .5688(5) .2840(2) .56530(10) .0420(10) Uani d . 1 . . N C1 -.0230(5) .5505(2) .4020(2) .0350(10) Uani d . 1 . . C C2 .6876(5) .2820(2) .4998(2) .0330(10) Uani d . 1 . . C C3 .9456(5) .1941(2) .4166(2) .0360(10) Uani d . 1 . . C C4 .8850(6) .1275(2) .3691(2) .0470(10) Uani d . 1 . . C C5 1.0279(7) .1082(2) .3075(2) .0560(10) Uani d . 1 . . C C6 1.2267(7) .1555(2) .2932(2) .0540(10) Uani d . 1 . . C C7 1.2846(6) .2228(2) .3403(2) .0530(10) Uani d . 1 . . C C8 1.1446(6) .2427(2) .4026(2) .0440(10) Uani d . 1 . . C C9 .5827(6) .2187(2) .6225(2) .0380(10) Uani d . 1 . . C C10 .4059(7) .1590(2) .6303(2) .0550(10) Uani d . 1 . . C C11 .4251(8) .0973(3) .6862(2) .0710(10) Uani d . 1 . . C C12 .6209(8) .0949(3) .7332(2) .0620(10) Uani d . 1 . . C C13 .7919(8) .1546(3) .7260(2) .0640(10) Uani d . 1 . . C C14 .7754(7) .2169(2) .6705(2) .0520(10) Uani d . 1 . . C H1w1 .6974 -.0235 .5552 .050 Uiso d . 1 . . H H1w2 .8643 .0401 .5604 .050 Uiso d . 1 . . H H2 .7901 .1673 .5147 .058 Uiso calc R 1 . . H H3 .4780 .3272 .5737 .063 Uiso calc R 1 . . H H4 .7489 .0956 .3784 .070 Uiso calc R 1 . . H H5 .9882 .0629 .2757 .084 Uiso calc R 1 . . H H6 1.3227 .1423 .2520 .081 Uiso calc R 1 . . H H7 1.4190 .2553 .3302 .079 Uiso calc R 1 . . H H8 1.1844 .2881 .4343 .065 Uiso calc R 1 . . H H10 .2748 .1600 .5983 .083 Uiso calc R 1 . . H H11 .3052 .0570 .6923 .106 Uiso calc R 1 . . H H12 .6347 .0523 .7697 .093 Uiso calc R 1 . . H H13 .9217 .1539 .7585 .096 Uiso calc R 1 . . H H14 .8946 .2576 .6656 .078 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 .0336(2) .0313(2) .0388(2) .00680(10) .00240(10) -.00040(10) S1 .0369(4) .0695(6) .0366(4) .0169(4) -.0002(3) -.0088(4) S2 .0477(4) .0314(4) .0340(4) .0075(3) .0058(3) .0013(3) O1w .162(4) .099(3) .097(3) .036(3) .035(3) .036(2) N1 .0350(10) .047(2) .058(2) .0070(10) .0060(10) .0030(10) N2 .049(2) .0290(10) .0390(10) .0060(10) .0120(10) .0020(10) N3 .047(2) .0370(10) .0420(10) .0120(10) .0120(10) .0040(10) C1 .034(2) .037(2) .034(2) .0020(10) .0000(10) .0010(10) C2 .0330(10) .0300(10) .037(2) .0020(10) .0020(10) -.0030(10) C3 .037(2) .033(2) .037(2) .0040(10) .0040(10) -.0010(10) C4 .049(2) .041(2) .051(2) -.004(2) .006(2) -.006(2) C5 .065(2) .053(2) .050(2) -.002(2) .005(2) -.017(2) C6 .057(2) .062(2) .043(2) .006(2) .013(2) -.008(2) C7 .041(2) .059(2) .059(2) -.005(2) .013(2) -.004(2) C8 .039(2) .045(2) .047(2) .0010(10) .0030(10) -.0090(10) C9 .043(2) .0320(10) .038(2) .0040(10) .0120(10) .0000(10) C10 .048(2) .060(2) .058(2) -.011(2) .005(2) .007(2) C11 .080(3) .057(2) .074(3) -.023(2) .031(2) .006(2) C12 .086(3) .051(2) .049(2) .013(2) .020(2) .011(2) C13 .068(3) .075(3) .048(2) .014(2) .003(2) .014(2) C14 .053(2) .055(2) .047(2) -.006(2) .005(2) .006(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 Cd1 N1 1_655 2.491(3) yes Cd1 N1 3_566 2.491(3) yes Cd1 S1 . 2.769(2) yes Cd1 S1 3_666 2.769(2) yes Cd1 S2 . 2.5890(10) yes Cd1 S2 3_666 2.5890(10) yes S1 C1 . 1.639(3) no S2 C2 . 1.701(3) no N1 C1 . 1.157(4) no N2 C2 . 1.349(4) no N2 C3 . 1.438(4) no N3 C2 . 1.336(4) no N3 C9 . 1.438(4) no C3 C8 . 1.379(4) no C3 C4 . 1.378(4) no C4 C5 . 1.387(4) no C5 C6 . 1.367(5) no C6 C7 . 1.380(5) no C7 C8 . 1.388(4) no C9 C10 . 1.373(5) no C9 C14 . 1.379(5) no C10 C11 . 1.385(5) no C11 C12 . 1.382(6) no C12 C13 . 1.348(6) no C13 C14 . 1.383(5) no O1w H1w1 . .8600 no O1w H1w2 . .8900 no N2 H2 . .8600 no N3 H3 . .8600 no C4 H4 . .9300 no C5 H5 . .9300 no C6 H6 . .9300 no C7 H7 . .9300 no C8 H8 . .9300 no C10 H10 . .9300 no C11 H11 . .9300 no C12 H12 . .9300 no C13 H13 . .9300 no C14 H14 . .9300 no