#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/20/2202098.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_2202098 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2003 _journal_volume 59 _journal_page_first m3 _journal_page_last m5 _publ_section_title ; 1-Methyl-N-(4-nitrobenzyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickel(III) ; loop_ _publ_author_name 'Tong, Wen-Jun' 'Liu, Ling' 'Meng, Qing-Jin' 'Li, Yi-Zhi' 'Yao, Yuan-Gen' _chemical_formula_moiety 'C13 H13 N2 O2 +, C6 Ni S10 -' _chemical_formula_sum 'C19 H13 N2 Ni O2 S10' _chemical_formula_iupac '(C13 H13 N2 O2) [Ni (C3 S5)2]' _chemical_formula_weight 680.70 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.9820(10) _cell_length_b 12.364(2) _cell_length_c 13.978(2) _cell_angle_alpha 105.430(10) _cell_angle_beta 92.450(10) _cell_angle_gamma 108.340(10) _cell_volume 1250.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.808 _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 Ni1 0.52897(9) 0.25431(6) 0.33683(5) 0.0427(2) Uani d . 1 . . Ni C1 0.3490(7) 0.0211(5) 0.3805(4) 0.0436(14) Uani d . 1 . . C C2 0.1901(7) -0.0984(5) 0.4992(4) 0.0501(15) Uani d . 1 . . C C3 0.3338(6) 0.1043(5) 0.4629(4) 0.0441(14) Uani d . 1 . . C C4 0.7222(7) 0.4007(5) 0.2079(4) 0.0437(14) Uani d . 1 . . C C5 0.8959(7) 0.6045(5) 0.1781(4) 0.0486(15) Uani d . 1 . . C C6 0.7169(7) 0.4849(5) 0.2914(4) 0.0426(14) Uani d . 1 . . C S1 0.4539(2) 0.06132(13) 0.28558(10) 0.0503(4) Uani d . 1 . . S S2 0.2602(2) -0.12605(13) 0.38170(11) 0.0546(4) Uani d . 1 . . S S3 0.0891(2) -0.20400(15) 0.54650(12) 0.0694(5) Uani d . 1 . . S S4 0.2337(2) 0.05109(14) 0.55649(11) 0.0565(4) Uani d . 1 . . S S5 0.4099(2) 0.25278(13) 0.47240(11) 0.0536(4) Uani d . 1 . . S S6 0.62811(19) 0.25232(13) 0.19579(10) 0.0519(4) Uani d . 1 . . S S7 0.83319(19) 0.45336(14) 0.11630(10) 0.0504(4) Uani d . 1 . . S S8 1.0164(2) 0.70748(15) 0.13238(12) 0.0682(5) Uani d . 1 . . S S9 0.8223(2) 0.63313(13) 0.29412(11) 0.0528(4) Uani d . 1 . . S S10 0.6176(2) 0.44666(13) 0.39030(10) 0.0503(4) Uani d . 1 . . S C7 0.9103(7) 0.6524(5) 0.7213(4) 0.0480(15) Uani d . 1 . . C H7 0.9824 0.7263 0.7178 0.058 Uiso calc R 1 . . H C8 0.8917(7) 0.5533(5) 0.6443(4) 0.0525(15) Uani d . 1 . . C H8 0.9484 0.5594 0.5882 0.063 Uiso calc R 1 . . H C9 0.7882(7) 0.4448(5) 0.6508(4) 0.0537(16) Uani d . 1 . . C H9 0.7753 0.3757 0.5998 0.064 Uiso calc R 1 . . H C10 0.7038(7) 0.4391(5) 0.7335(4) 0.0525(16) Uani d . 1 . . C H10 0.6326 0.3653 0.7377 0.063 Uiso calc R 1 . . H C11 0.7216(7) 0.5386(5) 0.8095(4) 0.0459(15) Uani d . 1 . . C C12 0.8457(7) 0.7557(5) 0.8845(4) 0.0515(15) Uani d . 1 . . C H12A 0.8660 0.7407 0.9479 0.062 Uiso calc R 1 . . H H12B 0.7336 0.7708 0.8821 0.062 Uiso calc R 1 . . H C13 0.9930(7) 0.8669(5) 0.8824(4) 0.0460(14) Uani d . 1 . . C C14 0.9762(7) 0.9268(5) 0.8149(4) 0.0521(16) Uani d . 1 . . C H14 0.8722 0.8987 0.7698 0.062 Uiso calc R 1 . . H C15 1.1106(8) 1.0277(5) 0.8129(4) 0.0540(16) Uani d . 1 . . C H15 1.1003 1.0670 0.7659 0.065 Uiso calc R 1 . . H C16 1.2592(8) 1.0685(5) 0.8816(4) 0.0525(16) Uani d . 1 . . C C17 1.2808(7) 1.0157(5) 0.9533(4) 0.0517(16) Uani d . 1 . . C H17 1.3821 1.0473 1.0008 0.062 Uiso calc R 1 . . H C18 1.1437(7) 0.9119(5) 0.9516(4) 0.0479(15) Uani d . 1 . . C H18 1.1545 0.8722 0.9982 0.058 Uiso calc R 1 . . H C19 0.6364(7) 0.5339(5) 0.9013(4) 0.0580(16) Uani d . 1 . . C H19A 0.7268 0.5649 0.9586 0.087 Uiso calc R 1 . . H H19B 0.5677 0.4527 0.8957 0.087 Uiso calc R 1 . . H H19C 0.5596 0.5809 0.9090 0.087 Uiso calc R 1 . . H N1 0.8275(5) 0.6464(4) 0.8022(3) 0.0434(11) Uani d . 1 . . N N2 1.4052(9) 1.1774(6) 0.8802(5) 0.087 Uani d . 1 . . N O1 1.3955(6) 1.2170(4) 0.8104(4) 0.1025(17) Uani d . 1 . . O O2 1.5303(7) 1.2182(5) 0.9458(4) 0.135(2) Uani d . 1 . . O 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 Ni1 0.0477(5) 0.0372(4) 0.0429(4) 0.0124(3) 0.0079(3) 0.0134(3) C1 0.048(4) 0.037(3) 0.045(3) 0.011(3) 0.003(3) 0.014(3) C2 0.056(4) 0.044(4) 0.048(4) 0.009(3) 0.006(3) 0.018(3) C3 0.045(4) 0.040(4) 0.043(3) 0.007(3) 0.004(3) 0.013(3) C4 0.046(4) 0.046(4) 0.041(3) 0.014(3) 0.006(3) 0.018(3) C5 0.049(4) 0.052(4) 0.052(4) 0.019(3) 0.007(3) 0.024(3) C6 0.049(4) 0.041(4) 0.040(3) 0.015(3) 0.006(3) 0.017(3) S1 0.0663(11) 0.0398(9) 0.0456(9) 0.0174(8) 0.0150(8) 0.0134(7) S2 0.0746(12) 0.0387(9) 0.0499(9) 0.0159(8) 0.0147(8) 0.0149(8) S3 0.0906(13) 0.0540(11) 0.0622(11) 0.0127(9) 0.0225(10) 0.0273(9) S4 0.0675(11) 0.0458(10) 0.0510(10) 0.0105(8) 0.0196(8) 0.0141(8) S5 0.0657(11) 0.0383(9) 0.0534(10) 0.0122(8) 0.0214(8) 0.0124(8) S6 0.0658(11) 0.0410(9) 0.0434(9) 0.0132(8) 0.0140(8) 0.0084(8) S7 0.0594(10) 0.0507(10) 0.0408(9) 0.0154(8) 0.0132(8) 0.0157(8) S8 0.0802(13) 0.0603(12) 0.0583(11) 0.0062(9) 0.0152(9) 0.0284(9) S9 0.0720(11) 0.0411(10) 0.0466(9) 0.0166(8) 0.0139(8) 0.0171(8) S10 0.0700(11) 0.0392(9) 0.0450(9) 0.0188(8) 0.0189(8) 0.0156(7) C7 0.052(4) 0.041(4) 0.050(4) 0.011(3) 0.010(3) 0.017(3) C8 0.057(4) 0.044(4) 0.052(4) 0.012(3) 0.009(3) 0.013(3) C9 0.057(4) 0.041(4) 0.057(4) 0.010(3) 0.004(3) 0.015(3) C10 0.051(4) 0.039(4) 0.062(4) 0.004(3) 0.003(3) 0.019(3) C11 0.044(4) 0.040(4) 0.054(4) 0.010(3) 0.003(3) 0.021(3) C12 0.056(4) 0.039(4) 0.054(4) 0.010(3) 0.015(3) 0.010(3) C13 0.050(4) 0.038(4) 0.050(4) 0.016(3) 0.017(3) 0.010(3) C14 0.053(4) 0.044(4) 0.058(4) 0.016(3) 0.009(3) 0.015(3) C15 0.065(4) 0.042(4) 0.057(4) 0.018(3) 0.014(4) 0.017(3) C16 0.059(4) 0.041(4) 0.051(4) 0.013(3) 0.020(3) 0.009(3) C17 0.054(4) 0.050(4) 0.044(4) 0.015(3) 0.011(3) 0.003(3) C18 0.057(4) 0.043(4) 0.044(3) 0.018(3) 0.014(3) 0.011(3) C19 0.059(4) 0.049(4) 0.061(4) 0.005(3) 0.010(3) 0.025(3) N1 0.048(3) 0.036(3) 0.047(3) 0.011(2) 0.009(2) 0.016(2) N2 0.110 0.060 0.067 -0.002 0.023 0.013 O1 0.109(4) 0.070(3) 0.118(4) -0.001(3) 0.024(3) 0.049(3) O2 0.124(5) 0.124(5) 0.077(4) -0.059(4) -0.007(3) 0.022(3) 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 Ni1 S6 . 2.1526(16) y Ni1 S5 . 2.1577(16) y Ni1 S10 . 2.1599(16) y Ni1 S1 . 2.1725(16) y C1 C3 . 1.363(6) ? C1 S1 . 1.701(5) y C1 S2 . 1.737(5) y C2 S3 . 1.623(6) y C2 S4 . 1.721(6) y C2 S2 . 1.740(5) y C3 S5 . 1.709(5) y C3 S4 . 1.732(5) y C4 C6 . 1.354(6) ? C4 S6 . 1.708(6) y C4 S7 . 1.739(5) y C5 S8 . 1.634(6) y C5 S7 . 1.733(6) y C5 S9 . 1.735(5) y C6 S10 . 1.722(5) y C6 S9 . 1.749(5) y C7 N1 . 1.341(6) ? C7 C8 . 1.361(6) ? C7 H7 . 0.9300 ? C8 C9 . 1.366(7) ? C8 H8 . 0.9300 ? C9 C10 . 1.369(7) ? C9 H9 . 0.9300 ? C10 C11 . 1.358(7) ? C10 H10 . 0.9300 ? C11 N1 . 1.368(6) ? C11 C19 . 1.484(7) ? C12 N1 . 1.485(6) ? C12 C13 . 1.510(7) ? C12 H12A . 0.9700 ? C12 H12B . 0.9700 ? C13 C14 . 1.370(8) ? C13 C18 . 1.373(7) ? C14 C15 . 1.374(7) ? C14 H14 . 0.9300 ? C15 C16 . 1.361(7) ? C15 H15 . 0.9300 ? C16 C17 . 1.366(8) ? C16 N2 . 1.483(8) ? C17 C18 . 1.394(7) ? C17 H17 . 0.9300 ? C18 H18 . 0.9300 ? C19 H19A . 0.9600 ? C19 H19B . 0.9600 ? C19 H19C . 0.9600 ? N2 O2 . 1.204(7) ? N2 O1 . 1.213(7) ? _cod_database_code 2202098