#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013279.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_2013279 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first m171 _journal_page_last m174 _publ_section_title ; Two new dimeric cadmium(II) and zinc(II) sulfate complexes with 2,4,6-tris(2-pyridyl)-1,3,5-triazine and 2,2:6',2''-terpyridine ; loop_ _publ_author_name "Miguel Harvey" "Sergio Baggio" "Silvia Russi" "Ricardo Baggio" _chemical_formula_moiety 'C30 H22 N6 O8 S2 Zn2, 2H2 O' _chemical_formula_sum 'C30 H26 N6 O10 S2 Zn2' _chemical_formula_iupac '[Cd2 (S O4)2 (C15 H11 N3)2], 2H2 O' _chemical_formula_weight 825.43 _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 9.700(2) _cell_length_b 9.755(2) _cell_length_c 10.324(2) _cell_angle_alpha 110.34(2) _cell_angle_beta 116.59(2) _cell_angle_gamma 98.83(2) _cell_volume 761.4(4) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.800 _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 Zn 0.76317(5) 0.85637(5) 0.90932(5) 0.03576(15) Uani d . 1 . . Zn S 1.07896(11) 1.02598(11) 1.26397(12) 0.0368(2) Uani d . 1 . . S O1 0.9204(3) 0.8918(3) 1.1321(3) 0.0613(8) Uani d . 1 . . O O2 1.0570(3) 1.1164(3) 1.3913(3) 0.0640(8) Uani d . 1 . . O O3 1.2096(3) 0.9697(3) 1.3206(4) 0.0722(9) Uani d . 1 . . O O4 1.1123(3) 1.1279(3) 1.1934(3) 0.0431(7) Uani d . 1 . . O N1 0.7047(3) 0.6013(3) 0.8129(4) 0.0379(8) Uani d . 1 . . N N2 0.6833(3) 1.0545(4) 0.9480(4) 0.0388(8) Uani d . 1 . . N N3 0.5075(3) 0.7529(3) 0.7496(3) 0.0340(7) Uani d . 1 . . N C1 0.8151(5) 0.5312(5) 0.8482(5) 0.0472(11) Uani d . 1 . . C H1A 0.9260 0.5939 0.9286 0.057 Uiso calc R 1 . . H C2 0.7722(5) 0.3712(5) 0.7711(5) 0.0497(11) Uani d . 1 . . C H2A 0.8521 0.3264 0.7978 0.060 Uiso calc R 1 . . H C3 0.6085(5) 0.2790(5) 0.6538(5) 0.0488(11) Uani d . 1 . . C H3A 0.5760 0.1702 0.6002 0.059 Uiso calc R 1 . . H C4 0.4921(5) 0.3477(4) 0.6155(5) 0.0437(10) Uani d . 1 . . C H4A 0.3804 0.2866 0.5372 0.052 Uiso calc R 1 . . H C5 0.5458(4) 0.5102(4) 0.6965(4) 0.0334(9) Uani d . 1 . . C C6 0.4318(4) 0.5967(4) 0.6603(4) 0.0338(9) Uani d . 1 . . C C7 0.2630(4) 0.5270(5) 0.5452(4) 0.0442(10) Uani d . 1 . . C H7A 0.2107 0.4181 0.4844 0.053 Uiso calc R 1 . . H C8 0.1744(5) 0.6239(5) 0.5230(5) 0.0521(11) Uani d . 1 . . C H8A 0.0612 0.5802 0.4440 0.063 Uiso calc R 1 . . H C9 0.2521(4) 0.7834(5) 0.6163(5) 0.0486(11) Uani d . 1 . . C H9A 0.1918 0.8483 0.6023 0.058 Uiso calc R 1 . . H C10 0.4199(4) 0.8476(5) 0.7310(5) 0.0394(9) Uani d . 1 . . C C11 0.5197(5) 1.0156(5) 0.8442(5) 0.0396(9) Uani d . 1 . . C C12 0.4499(5) 1.1292(5) 0.8477(5) 0.0520(11) Uani d . 1 . . C H12A 0.3371 1.1020 0.7756 0.062 Uiso calc R 1 . . H C13 0.5517(6) 1.2840(5) 0.9610(5) 0.0565(12) Uani d . 1 . . C H13A 0.5069 1.3620 0.9653 0.068 Uiso calc R 1 . . H C14 0.7174(5) 1.3244(5) 1.0669(5) 0.0541(11) Uani d . 1 . . C H14A 0.7865 1.4284 1.1440 0.065 Uiso calc R 1 . . H C15 0.7781(5) 1.2044(5) 1.0550(5) 0.0487(11) Uani d . 1 . . C H15A 0.8909 1.2300 1.1254 0.058 Uiso calc R 1 . . H O1W 0.8391(4) 0.7034(3) 0.2766(4) 0.0644(10) Uani d D 1 . . O H1WA 0.858(5) 0.757(4) 0.367(4) 0.077 Uiso d D 1 . . H H1WB 0.879(5) 0.757(4) 0.249(5) 0.077 Uiso d 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 Zn 0.0322(2) 0.0287(3) 0.0355(3) 0.0065(2) 0.0160(2) 0.0095(2) S 0.0342(5) 0.0292(6) 0.0348(5) 0.0071(5) 0.0155(4) 0.0091(5) O1 0.0527(16) 0.0488(19) 0.0361(16) -0.0186(15) 0.0050(14) 0.0154(15) O2 0.081(2) 0.059(2) 0.0511(18) 0.0186(18) 0.0463(17) 0.0136(17) O3 0.0602(19) 0.062(2) 0.104(3) 0.0366(18) 0.0391(19) 0.049(2) O4 0.0459(15) 0.0377(16) 0.0613(18) 0.0169(14) 0.0375(14) 0.0267(15) N1 0.0332(17) 0.0287(19) 0.0353(18) 0.0036(15) 0.0110(15) 0.0122(16) N2 0.0385(18) 0.0292(19) 0.045(2) 0.0117(16) 0.0248(16) 0.0120(17) N3 0.0322(17) 0.0309(18) 0.0364(18) 0.0084(15) 0.0197(15) 0.0132(16) C1 0.041(2) 0.047(3) 0.044(2) 0.016(2) 0.015(2) 0.022(2) C2 0.061(3) 0.044(3) 0.051(3) 0.024(2) 0.030(2) 0.027(2) C3 0.070(3) 0.028(2) 0.049(3) 0.016(2) 0.036(2) 0.015(2) C4 0.043(2) 0.031(2) 0.042(2) 0.002(2) 0.020(2) 0.011(2) C5 0.036(2) 0.028(2) 0.030(2) 0.0047(18) 0.0186(18) 0.0085(18) C6 0.035(2) 0.032(2) 0.031(2) 0.0081(19) 0.0188(18) 0.0126(19) C7 0.034(2) 0.040(3) 0.042(2) 0.001(2) 0.016(2) 0.014(2) C8 0.030(2) 0.062(3) 0.048(3) 0.010(2) 0.015(2) 0.022(3) C9 0.037(2) 0.056(3) 0.056(3) 0.022(2) 0.025(2) 0.028(3) C10 0.039(2) 0.045(3) 0.044(2) 0.018(2) 0.027(2) 0.023(2) C11 0.047(2) 0.036(2) 0.043(2) 0.019(2) 0.030(2) 0.016(2) C12 0.058(3) 0.051(3) 0.064(3) 0.030(3) 0.040(2) 0.030(3) C13 0.090(4) 0.046(3) 0.066(3) 0.043(3) 0.055(3) 0.034(3) C14 0.073(3) 0.034(3) 0.055(3) 0.019(3) 0.039(3) 0.015(2) C15 0.054(3) 0.035(3) 0.049(3) 0.011(2) 0.031(2) 0.011(2) O1W 0.087(2) 0.041(2) 0.061(2) 0.0178(19) 0.041(2) 0.0203(17) 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 Zn O4 2_777 1.952(2) y Zn O1 . 1.970(3) y Zn N3 . 2.074(3) y Zn N2 . 2.166(3) y Zn N1 . 2.201(3) y S O3 . 1.422(3) y S O2 . 1.434(3) y S O1 . 1.483(3) y S O4 . 1.496(2) y O4 Zn 2_777 1.952(2) ? N1 C5 . 1.337(4) ? N1 C1 . 1.340(4) ? N2 C15 . 1.327(4) ? N2 C11 . 1.350(4) ? N3 C6 . 1.336(4) ? N3 C10 . 1.353(4) ? C1 C2 . 1.373(5) ? C1 H1A . 0.9300 ? C2 C3 . 1.371(5) ? C2 H2A . 0.9300 ? C3 C4 . 1.377(5) ? C3 H3A . 0.9300 ? C4 C5 . 1.385(5) ? C4 H4A . 0.9300 ? C5 C6 . 1.487(4) ? C6 C7 . 1.382(4) ? C7 C8 . 1.381(5) ? C7 H7A . 0.9300 ? C8 C9 . 1.366(5) ? C8 H8A . 0.9300 ? C9 C10 . 1.375(5) ? C9 H9A . 0.9300 ? C10 C11 . 1.469(5) ? C11 C12 . 1.383(5) ? C12 C13 . 1.379(5) ? C12 H12A . 0.9300 ? C13 C14 . 1.367(5) ? C13 H13A . 0.9300 ? C14 C15 . 1.381(5) ? C14 H14A . 0.9300 ? C15 H15A . 0.9300 ? O1W H1WA . 0.81(3) ? O1W H1WB . 0.81(3) ?