#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004909.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_2004909 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _journal_page_first 1152 _journal_page_last 1154 _publ_section_title ; Bis[4-(4-dimethylaminostyryl)-N-methylpyridinium] Bis[maleonitriledithiolato(2-)-S,S']nickelate(II) ; _chemical_formula_iupac '(C16 H19 N2)2 [Ni (C4 N2 S2)2]' _chemical_formula_sum 'C40 H38 N8 Ni S4' _chemical_formula_weight 817.73 _symmetry_cell_setting 'triclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 7.4380(10) _cell_length_b 15.332(2) _cell_length_c 17.722(3) _cell_angle_alpha 103.360(10) _cell_angle_beta 92.140(10) _cell_angle_gamma 101.700(10) _cell_volume 1917.9(5) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.416 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ni 1 .20145(4) .01576(2) .253946(14) .03621(9) S1 1 .40326(8) .14430(4) .29683(3) .04304(14) S2 1 -.02857(8) .08258(4) .28050(3) .04676(14) S3 1 .42859(8) -.05420(4) .23103(4) .04805(14) S4 1 -.00249(8) -0.11001(4) .20687(3) .04729(15) N1 1 .4206(4) .3955(2) .3673(2) .0787(7) N2 1 -0.1187(4) .3180(2) .3392(2) .0741(7) N3 1 .5056(4) -0.2927(2) .16451(14) .0676(6) N4 1 -.0363(3) -0.3631(2) .14397(13) .0647(6) C1 1 .2669(3) .22441(14) .31856(11) .0397(5) C2 1 .0807(3) .19764(15) .31075(12) .0406(5) C3 1 .3545(4) .3193(2) .34546(14) .0518(6) C4 1 -.0317(4) .2636(2) .32670(13) .0484(5) C5 1 .3159(3) -0.16793(15) .19670(11) .0412(5) C6 1 .1291(3) -0.19216(15) .18767(11) .0412(5) C7 1 .4225(4) -0.2366(2) .17914(13) .0480(5) C8 1 .0361(4) -0.2868(2) .16318(12) .0468(5) N5A 1 .2297(4) .4324(2) .10566(12) .0677(7) N6A 1 .2770(3) -0.28008(14) -.09130(11) .0490(5) C9A 1 .1974(4) .1937(2) .11535(13) .0505(6) C10A 1 .1969(4) .2853(2) .13686(13) .0508(6) C11A 1 .2325(3) .3410(2) .08395(13) .0474(5) C12A 1 .2670(4) .2979(2) .00840(13) .0500(6) C13A 1 .2684(3) .2058(2) -.01183(13) .0474(5) C14A 1 .2343(3) .1507(2) .04111(12) .0450(5) C15A 1 .2346(3) .0532(2) .02316(14) .0484(5) C16A 1 .2683(4) .0018(2) -.04342(14) .0502(6) C17A 1 .2714(3) -.0947(2) -.05712(12) .0438(5) C18A 1 .3172(4) -0.1407(2) -0.12901(14) .0519(6) C19A 1 .3195(4) -0.2309(2) -0.14436(14) .0528(6) C20A 1 .2346(4) -0.2376(2) -.02067(14) .0543(6) C21A 1 .2298(4) -0.1480(2) -.00238(14) .0521(6) C22A 1 .2578(7) .4893(3) .0511(2) .0779(10) C23A 1 .2434(7) .4809(3) .1864(2) .0784(10) C24A 1 .2762(6) -0.3789(2) -0.1088(2) .0718(8) N5B 1 .1694(3) .40742(13) .61611(11) .0531(5) N6B 1 .3070(3) -0.29303(13) .43527(11) .0456(4) C9B 1 .2612(3) .1888(2) .64186(12) .0438(5) C10B 1 .2402(3) .2780(2) .65959(12) .0453(5) C11B 1 .1963(3) .31897(15) .60023(12) .0405(5) C12B 1 .1766(3) .2652(2) .52332(12) .0419(5) C13B 1 .1969(3) .1766(2) .50690(12) .0422(5) C14B 1 .2389(3) .13488(15) .56573(12) .0394(5) C15B 1 .2602(3) .0403(2) .55064(12) .0416(5) C16B 1 .2395(3) -.0195(2) .48172(13) .0421(5) C17B 1 .2638(3) -0.11269(15) .46800(12) .0391(4) C18B 1 .2369(3) -0.1682(2) .39248(12) .0466(5) C19B 1 .2591(4) -0.2563(2) .37714(14) .0509(6) C20B 1 .3333(3) -0.2416(2) .50888(14) .0507(6) C21B 1 .3116(4) -0.1540(2) .52662(13) .0487(6) C22B 1 .1659(5) .4539(2) .5536(2) .0570(7) C23B 1 .2061(6) .4648(2) .6948(2) .0652(8) C24B 1 .3320(5) -0.3885(2) .4166(2) .0620(7) H9A 1 .169(4) .1514(18) .1501(15) .063(8) H10A 1 .167(3) .3114(17) .1868(14) .054(7) H12A 1 .297(4) .3327(18) -.0283(15) .061(8) H13A 1 .289(3) .1804(16) -.0614(13) .044(6) H15A 1 .207(4) .0231(19) .0648(15) .067(8) H16A 1 .299(4) .0310(18) -.0827(15) .062(8) H18A 1 .343(4) -0.1079(17) -0.1659(14) .056(7) H19A 1 .350(4) -0.2625(18) -0.1894(15) .062(8) H20A 1 .197(4) -0.2799(19) .0105(15) .062(8) H21A 1 .198(4) -0.1250(19) .0436(15) .064(8) H22A 1 .220(5) .542(3) .070(2) .103(12) H22B 1 .196(7) .461(3) .001(3) .148(18) H22C 1 .375(7) .495(3) .036(3) .140(19) H23A 1 .244(6) .544(3) .196(2) .132(15) H23B 1 .318(4) .465(2) .2162(18) .072(10) H23C 1 .134(7) .457(3) .205(3) .136(19) H24A 1 .158(5) -0.419(3) -0.112(2) .101(12) H24B 1 .324(5) -0.390(3) -0.155(2) .097(13) H24C 1 .371(7) -0.389(3) -.068(3) .162(19) H9B 1 .294(3) .1634(16) .6813(13) .044(6) H10B 1 .258(3) .3117(16) .7153(14) .053(7) H12B 1 .146(3) .2938(16) .4816(13) .046(6) H13B 1 .180(3) .1423(16) .4537(13) .044(6) H15B 1 .300(3) .0211(16) .5969(13) .047(6) H16B 1 .206(4) -.002(2) .4325(16) .074(8) H18B 1 .198(4) -0.1445(17) .3475(14) .059(7) H19B 1 .248(4) -0.2934(18) .3275(15) .060(8) H20B 1 .358(3) -0.2703(17) .5476(14) .053(7) H21B 1 .327(4) -0.1211(19) .5788(16) .069(8) H22D 1 .134(4) .512(2) .5749(15) .070(8) H22E 1 .059(4) .428(2) .5176(17) .074(9) H22F 1 .270(4) .454(2) .5271(16) .070(9) H23D 1 .183(4) .519(2) .6977(17) .076(10) H23E 1 .341(5) .478(2) .715(2) .098(12) H23F 1 .139(6) .442(3) .738(2) .122(14) H24D 1 .212(6) -0.432(3) .394(2) .123(14) H24E 1 .422(6) -0.401(3) .373(2) .121(14) H24F 1 .355(6) -0.402(3) .463(2) .117(14)