#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009036.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_2009036 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1641 _journal_page_last 1644 _publ_section_title ; Dichlorobis(dimethylformamide-O)bis(4-nitrobenzaldehyde thiosemicarbazone-S) cadmium(II) ; loop_ _publ_author_name 'Yu-Peng Tian' 'Jie-Ying Wu' 'Fu-Xin Xie' 'S. Shanmuga Sundara Raj' 'Ping Yang' 'Hoong-Kun Fun' _chemical_formula_sum 'C22 H30 Cd Cl2 N10 O6 S2' _chemical_formula_iupac '[Cd Cl2 (C3 H7 N O)2 (C8 H8 N4 O2 S)2]' _chemical_formula_weight 777.98 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.8298(3) _cell_length_b 9.6918(3) _cell_length_c 10.5786(3) _cell_angle_alpha 97.8100(10) _cell_angle_beta 111.1920(10) _cell_angle_gamma 105.2500(10) _cell_volume 787.04(4) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.641 _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 0 0 1/2 .02642(8) Uani d S 1 . . Cd S1 .03084(6) -.26821(5) 0.51240(6) .03954(12) Uani d . 1 . . S Cl1 .23244(6) .07938(5) 0.40594(5) .03887(11) Uani d . 1 . . Cl O1 1.2195(2) -.5134(3) 0.8638(3) .0809(6) Uani d . 1 . . O O2 1.1003(3) -.7067(3) 0.9188(2) .0734(6) Uani d . 1 . . O O3 -.22520(18) -.09599(17) 0.27273(14) .0432(3) Uani d . 1 . . O N1 1.0951(3) -.6008(2) 0.8681(2) .0521(5) Uani d . 1 . . N N2 .43398(19) -.39246(17) 0.63636(16) .0333(3) Uani d . 1 . . N N3 .2695(2) -.38761(17) 0.59393(18) .0370(3) Uani d . 1 . . N H3B .1866 -.4628 0.5872 .044 Uiso calc R 1 . . H N4 .3668(2) -.15181(19) 0.5750(2) .0406(4) Uani d . 1 . . N H4A .4693 -.1564 0.6024 .049 Uiso calc R 1 . . H H4B .3488 -.0727 0.5555 .049 Uiso calc R 1 . . H N5 -.3113(2) -.0907(2) 0.04488(17) .0455(4) Uani d . 1 . . N C1 .6171(2) -.5347(2) 0.70785(18) .0323(3) Uani d . 1 . . C C2 .7665(3) -.4233(2) 0.7294(2) .0415(4) Uani d . 1 . . C H2A .7606 -.3339 0.7093 .050 Uiso calc R 1 . . H C3 .9239(3) -.4448(2) 0.7806(2) .0441(4) Uani d . 1 . . C H3A 1.0247 -.3709 0.7951 .053 Uiso calc R 1 . . H C4 .9275(2) -.5786(2) 0.8096(2) .0381(4) Uani d . 1 . . C C5 .7816(3) -.6925(2) 0.7852(2) .0447(5) Uani d . 1 . . C H5A .7882 -.7826 0.8031 .054 Uiso calc R 1 . . H C6 .6251(3) -.6705(2) 0.7336(2) .0415(4) Uani d . 1 . . C H6A .5244 -.7464 0.7159 .050 Uiso calc R 1 . . H C7 .4483(2) -.5156(2) 0.6579(2) .0372(4) Uani d . 1 . . C H7A .3505 -.5940 0.6418 .045 Uiso calc R 1 . . H C8 .2382(2) -.26537(19) 0.56290(18) .0297(3) Uani d . 1 . . C C9 -.2032(3) -.0441(2) 0.1780(2) .0419(4) Uani d . 1 . . C H9A -.1019 .0344 0.2027 .050 Uiso calc R 1 . . H C10 -.2674(5) -.0322(4) -0.0612(3) .0825(10) Uani d . 1 . . C H10A -.1638 .0526 -0.0165 .124 Uiso calc R 1 . . H H10B -.3599 -.0037 -0.1190 .124 Uiso calc R 1 . . H H10C -.2494 -.1067 -0.1182 .124 Uiso calc R 1 . . H C11 -.4654(3) -.2201(4) -0.0039(3) .0673(7) Uani d . 1 . . C H11B -.4816 -.2478 0.0753 .101 Uiso calc R 1 . . H H11C -.4527 -.3005 -0.0583 .101 Uiso calc R 1 . . H H11D -.5637 -.1977 -0.0609 .101 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 .02252(10) .02768(10) .02974(10) .00738(6) .01188(7) .00877(6) S1 .0243(2) .0265(2) .0687(3) .00952(17) .0191(2) .0140(2) Cl1 .0321(2) .0455(3) .0527(3) .01636(19) .0259(2) .0253(2) O1 .0354(9) .0904(16) .1108(17) .0225(10) .0232(10) .0253(13) O2 .0687(12) .0894(15) .0800(13) .0562(12) .0244(10) .0370(11) O3 .0389(7) .0477(8) .0332(6) .0071(6) .0105(6) .0079(6) N1 .0425(10) .0653(13) .0495(10) .0309(10) .0134(8) .0092(9) N2 .0293(7) .0344(8) .0382(7) .0145(6) .0136(6) .0095(6) N3 .0251(7) .0295(7) .0567(9) .0102(6) .0158(7) .0135(7) N4 .0267(7) .0374(8) .0625(10) .0130(7) .0190(7) .0217(8) N5 .0460(10) .0550(11) .0330(8) .0196(8) .0116(7) .0121(7) C1 .0331(9) .0322(9) .0345(8) .0147(7) .0142(7) .0098(7) C2 .0382(10) .0346(10) .0557(11) .0155(8) .0199(9) .0169(8) C3 .0336(10) .0414(11) .0558(12) .0113(8) .0176(9) .0137(9) C4 .0352(9) .0468(11) .0363(9) .0222(8) .0139(7) .0097(8) C5 .0476(11) .0399(11) .0556(12) .0234(9) .0216(10) .0222(9) C6 .0384(10) .0336(9) .0546(11) .0130(8) .0187(9) .0179(8) C7 .0309(9) .0348(9) .0463(10) .0128(7) .0154(8) .0107(8) C8 .0277(8) .0292(8) .0333(8) .0105(6) .0134(6) .0070(6) C9 .0400(10) .0444(11) .0364(9) .0125(8) .0119(8) .0106(8) C10 .089(2) .109(3) .0486(14) .027(2) .0256(15) .0391(16) C11 .0474(14) .0800(19) .0456(12) .0049(13) .0052(10) .0000(12) 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 O3 2_556 2.3580(10) ? Cd1 O3 . 2.3580(10) y Cd1 Cl1 2_556 2.5784(4) ? Cd1 Cl1 . 2.5784(4) y Cd1 S1 . 2.6995(4) y Cd1 S1 2_556 2.6995(4) ? S1 C8 . 1.703(2) y O1 N1 . 1.218(3) y O2 N1 . 1.224(3) y O3 C9 . 1.234(2) y N1 C4 . 1.469(2) y N2 C7 . 1.275(2) y N2 N3 . 1.372(2) y N3 C8 . 1.342(2) y N4 C8 . 1.311(2) y N5 C9 . 1.314(3) ? N5 C10 . 1.450(3) ? N5 C11 . 1.452(3) ? C1 C2 . 1.387(3) ? C1 C6 . 1.394(3) ? C1 C7 . 1.462(2) ? C2 C3 . 1.381(3) ? C3 C4 . 1.379(3) ? C4 C5 . 1.371(3) ? C5 C6 . 1.376(3) ?