#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004878.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_2004878 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1137 _journal_page_last 1139 _publ_section_title ; Bis[bis(2-benzimidazol-2-ylethyl) sulfide]nickel(II) Dinitrate ; _chemical_formula_iupac '[Ni (C18 H18 N4 S)2] (N O3)2' _chemical_formula_moiety '[Ni(C36 H36 N8 S2)] , 2N O3' _chemical_formula_sum 'C36 H36 N10 Ni O6 S2' _chemical_formula_weight 827.58 _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 9.809(4) _cell_length_b 10.011(4) _cell_length_c 21.975(8) _cell_angle_alpha 91.770(10) _cell_angle_beta 91.620(10) _cell_angle_gamma 113.03(2) _cell_volume 1983.0(10) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.386 _exptl_crystal_density_meas 1.394 _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 Ni1 1 .42387(6) .02663(6) .25453(3) .0324(2) S1 1 .53090(13) .26330(13) .19816(6) .0404(3) S2 1 .34424(15) -0.20968(13) .31014(6) .0459(3) N1 1 .3017(4) .0977(4) .3173(2) .0354(9) C2 1 .2999(5) .0806(5) .3781(2) .0365(10) N3 1 .2411(5) .1664(5) .4073(2) .0450(10) C4 1 .1993(5) .2430(5) .3637(2) .0397(11) C5 1 .1315(6) .3433(6) .3694(2) .0518(13) C6 1 .1009(6) .3990(6) .3158(3) .0518(13) C7 1 .1339(5) .3546(5) .2589(2) .0462(12) C8 1 .2011(5) .2548(5) .2535(2) .0416(11) C9 1 .2341(5) .1990(5) .3068(2) .0353(10) C10 1 .3451(6) -.0238(6) .4131(2) .0451(12) C11 1 .2790(6) -0.1799(6) .3848(2) .0540(14) N12 1 .6090(4) .1130(4) .3200(2) .0383(9) C13 1 .6763(5) .0318(5) .3449(2) .0413(11) N14 1 .7586(5) .0985(5) .3961(2) .0467(10) C15 1 .7466(5) .2322(5) .4064(2) .0409(11) C16 1 .8068(6) .3424(6) .4527(2) .0573(15) C17 1 .7693(7) .4613(6) .4482(3) .062(2) C18 1 .6756(6) .4731(6) .4008(3) .0560(14) C19 1 .6161(6) .3633(5) .3552(2) .0449(12) C20 1 .6530(5) .2414(5) .3582(2) .0381(11) C21 1 .6636(6) -0.1152(6) .3218(2) .0502(13) C22 1 .5133(7) -0.2378(6) .3313(3) .061(2) N23 1 .5350(4) -.0599(4) .1911(2) .0346(9) C24 1 .6637(5) .0202(5) .1666(2) .0347(10) N25 1 .6899(4) -.0466(4) .1157(2) .0405(9) C26 1 .5710(5) -0.1800(5) .1052(2) .0377(11) C27 1 .5407(6) -0.2924(5) .0603(2) .0464(12) C28 1 .4095(6) -0.4147(6) .0635(2) .0532(14) C29 1 .3120(6) -0.4273(5) .1121(2) .0502(13) C30 1 .3416(5) -0.3151(5) .1565(2) .0452(12) C31 1 .4729(5) -0.1904(5) .1530(2) .0359(10) C32 1 .7714(5) .1666(5) .1894(2) .0434(12) C33 1 .7218(6) .2904(6) .1793(3) .0587(15) N34 1 .2414(4) -.0439(4) .1900(2) .0353(9) C35 1 .2468(5) -.0279(5) .1294(2) .0338(10) N36 1 .1161(4) -0.1129(4) .0995(2) .0382(9) C37 1 .0162(5) -0.1873(5) .1430(2) .0386(11) C38 1 -0.1337(6) -0.2857(5) .1366(3) .0480(13) C39 1 -0.2032(6) -0.3369(6) .1906(3) .0527(14) C40 1 -0.1272(6) -0.2919(6) .2481(3) .0488(13) C41 1 .0198(5) -0.1938(5) .2540(2) .0419(11) C42 1 .0931(5) -0.1424(5) .1996(2) .0346(10) C43 1 .3733(6) .0733(6) .0949(2) .0405(11) C44 1 .4366(6) .2306(5) .1218(2) .0431(12) N45 1 .0829(5) .1543(4) .5487(2) .0436(10) O46 1 .0041(4) .1741(4) .5062(2) .0651(11) O47 1 .0408(5) .1353(6) .6011(2) .0822(14) O48 1 .2077(4) .1520(4) .5372(2) .0543(9) N49 1 .0424(5) .1760(5) .0528(2) .0468(10) O50 1 -.0905(4) .1051(5) .0317(2) .0724(13) O51 1 .1426(4) .2303(5) .0173(2) .0804(14) O52 1 .0675(4) .1897(5) .1083(2) .0652(11) H3 1 .223(6) .162(6) .445(3) .080(18) H5 1 .100(5) .364(5) .403(2) .055(14) H6 1 .049(5) .453(5) .315(2) .047(13) H7 1 .116(4) .392(5) .2196(18) .036(12) H8 1 .224(5) .219(5) .211(2) .057(15) H101 1 .304(4) -.027(4) .4533(16) .019(10) H102 1 .449(5) .005(5) .419(2) .055(14) H111 1 .306(6) -0.236(6) .405(3) .078(18) H112 1 .163(5) -0.212(5) .3757(18) .038(12) H14 1 .792(5) .072(6) .418(2) .064(16) H16 1 .860(5) .316(5) .482(2) .045(13) H17 1 .802(6) .538(6) .472(3) .083(19) H18 1 .652(5) .572(5) .399(2) .060(15) H19 1 .562(5) .371(5) .320(2) .051(14) H211 1 .686(5) -0.110(5) .288(2) .056(14) H212 1 .754(5) -0.140(5) .346(2) .052(14) H221 1 .503(5) -0.320(6) .308(2) .065(16) H222 1 .495(6) -0.266(6) .375(3) .077(18) H25 1 .768(4) -.008(5) .0944(18) .037(12) H27 1 .604(5) -0.278(5) .027(2) .054(14) H28 1 .390(6) -0.490(6) .024(3) .083(19) H29 1 .207(7) -0.514(8) .098(3) .11(2) H30 1 .286(5) -0.309(5) .188(2) .053(14) H321 1 .781(4) .161(4) .2273(16) .016(9) H322 1 .875(5) .194(5) .171(2) .045(13) H331 1 .803(6) .390(6) .204(3) .078(18) H332 1 .732(5) .317(5) .143(2) .049(13) H36 1 .108(5) -0.107(5) .063(2) .027(12) H38 1 -0.186(5) -0.318(5) .100(2) .044(14) H39 1 -0.304(8) -0.401(8) .183(3) .10(2) H40 1 -0.179(5) -0.330(5) .286(2) .045(13) H41 1 .080(5) -0.169(5) .296(2) .044(13) H431 1 .331(5) .076(5) .057(2) .048(14) H432 1 .441(5) .044(5) .0930(18) .023(12) H441 1 .496(6) .285(6) .093(2) .056(16) H442 1 .361(6) .269(6) .130(2) .055(16)