#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/22/2012230.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_2012230 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1022 _journal_page_last 1024 _publ_section_title ; 1-(4-Nitrobenzyl)-2-methylpyridinium bis(maleonitriledithiolato)nickelate(III) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Ren, Xiao-Ming' 'Li, Hai-Fang' 'Wu, Pei-Heng' 'Meng, Qing-Jin' _chemical_formula_moiety 'C13 H13 N2 O2 + , C8 N4 Ni S4 -' _chemical_formula_sum 'C21 H13 N6 Ni O2 S4' _chemical_formula_iupac '(C13 H13 N2 O2) [Ni (C4 N2 S2)2]' _chemical_formula_weight 568.32 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.2343(13) _cell_length_b 26.691(4) _cell_length_c 12.745(2) _cell_angle_alpha 90.00 _cell_angle_beta 104.510(16) _cell_angle_gamma 90.00 _cell_volume 2382.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.584 _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 .26470(8) .48959(2) .07147(4) .04639(18) Uani d . 1 . . Ni S1 .3526(2) .55562(5) .16616(10) .0613(4) Uani d . 1 . . S S2 .24845(17) .52891(5) -.07804(9) .0501(3) Uani d . 1 . . S S3 .18266(17) .42138(4) -.01909(9) .0501(3) Uani d . 1 . . S S4 .2766(2) .45348(5) .22338(9) .0584(3) Uani d . 1 . . S O1 .6681(6) .43868(16) .4447(4) .0966(14) Uani d . 1 . . O O2 .8831(7) .42987(15) .3554(3) .0876(12) Uani d . 1 . . O N1 .4952(7) .68572(18) .1486(4) .0816(15) Uani d . 1 . . N N2 .3347(8) .65502(18) -.1792(4) .0811(14) Uani d . 1 . . N N3 .1068(9) .28587(18) .0303(4) .0927(17) Uani d . 1 . . N N4 .1986(7) .32979(18) .3370(4) .0753(13) Uani d . 1 . . N N5 .7817(7) .45542(17) .3965(4) .0647(12) Uani d . 1 . . N N6 1.0602(6) .68552(14) .4157(3) .0523(10) Uani d . 1 . . N C1 .4346(8) .6482(2) .1118(4) .0609(13) Uani d . 1 . . C C2 .3642(6) .60017(17) .0715(4) .0501(11) Uani d . 1 . . C C3 .3156(6) .58855(17) -.0364(4) .0473(11) Uani d . 1 . . C C4 .3256(7) .62569(19) -.1161(4) .0583(13) Uani d . 1 . . C C5 .1356(8) .3272(2) .0513(4) .0618(13) Uani d . 1 . . C C6 .1759(6) .37860(17) .0813(4) .0477(11) Uani d . 1 . . C C7 .2126(6) .39294(17) .1869(4) .0494(11) Uani d . 1 . . C C8 .2054(7) .35772(19) .2707(4) .0568(13) Uani d . 1 . . C C9 .9462(7) .58158(19) .3389(4) .0613(13) Uani d . 1 . . C H9 1.0330 .5957 .3045 .074 Uiso calc R 1 . . H C10 .9262(8) .53067(19) .3406(4) .0608(13) Uani d . 1 . . C H10 .9982 .5100 .3075 .073 Uiso calc R 1 . . H C11 .7982(7) .51069(17) .3920(4) .0517(11) Uani d . 1 . . C C12 .6876(8) .5404(2) .4396(4) .0693(15) Uani d . 1 . . C H12 .5997 .5262 .4730 .083 Uiso calc R 1 . . H C13 .7088(7) .59123(19) .4368(4) .0629(14) Uani d . 1 . . C H13 .6343 .6118 .4685 .076 Uiso calc R 1 . . H C14 .8384(7) .61226(17) .3879(4) .0504(11) Uani d . 1 . . C C15 .8572(7) .66882(18) .3887(4) .0625(13) Uani d . 1 . . C H15A .7923 .6818 .3179 .075 Uiso calc R 1 . . H H15B .7950 .6827 .4413 .075 Uiso calc R 1 . . H C16 1.1559(8) .67962(18) .5235(4) .0599(13) Uani d . 1 . . C H16 1.0944 .6643 .5709 .072 Uiso calc R 1 . . H C17 1.3343(8) .6955(2) .5601(4) .0687(15) Uani d . 1 . . C H17 1.3981 .6911 .6325 .082 Uiso calc R 1 . . H C18 1.4249(8) .71874(19) .4887(5) .0694(15) Uani d . 1 . . C H18 1.5483 .7311 .5134 .083 Uiso calc R 1 . . H C19 1.3312(8) .72311(19) .3829(5) .0679(15) Uani d . 1 . . C H19 1.3929 .7375 .3346 .081 Uiso calc R 1 . . H C20 1.1436(9) .70634(19) .3451(4) .0645(14) Uani d . 1 . . C C21 1.0402(10) .7121(2) .2316(4) .100(2) Uani d . 1 . . C H21A .9890 .6803 .2033 .150 Uiso calc R 1 . . H H21B 1.1258 .7241 .1907 .150 Uiso calc R 1 . . H H21C .9378 .7356 .2263 .150 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 Ni1 .0474(3) .0461(3) .0470(3) .0024(3) .0143(3) .0010(3) S1 .0812(9) .0543(8) .0478(7) -.0042(7) .0149(6) -.0017(6) S2 .0540(7) .0480(7) .0477(6) .0005(6) .0118(5) .0002(5) S3 .0558(7) .0501(7) .0452(6) -.0025(6) .0141(5) .0014(5) S4 .0750(9) .0548(8) .0477(6) -.0006(7) .0194(6) -.0014(5) O1 .095(3) .066(3) .134(4) -.012(2) .039(3) .014(3) O2 .117(4) .053(2) .095(3) .007(2) .029(3) -.007(2) N1 .110(4) .054(3) .074(3) -.012(3) .008(3) -.005(2) N2 .116(4) .065(3) .063(3) -.004(3) .024(3) .006(2) N3 .152(5) .053(3) .073(3) -.025(3) .029(3) -.001(2) N4 .095(4) .073(3) .061(3) .000(3) .025(3) .019(2) N5 .070(3) .051(3) .065(3) -.004(2) .001(2) .000(2) N6 .062(3) .040(2) .060(2) .0028(19) .024(2) -.0011(18) C1 .068(4) .057(3) .056(3) .000(3) .012(3) .002(3) C2 .049(3) .045(3) .056(3) -.003(2) .013(2) -.005(2) C3 .041(2) .052(3) .049(3) .003(2) .012(2) -.001(2) C4 .068(4) .057(3) .050(3) .002(3) .014(3) .001(3) C5 .079(4) .056(3) .050(3) -.008(3) .016(3) .005(2) C6 .042(3) .051(3) .051(3) -.002(2) .014(2) .004(2) C7 .051(3) .049(3) .050(3) .002(2) .014(2) .003(2) C8 .059(3) .056(3) .055(3) .001(3) .014(2) .002(3) C9 .070(3) .057(3) .064(3) -.007(3) .029(3) -.003(2) C10 .078(4) .051(3) .056(3) .002(3) .022(3) -.011(2) C11 .056(3) .041(3) .052(3) -.004(2) .001(2) -.004(2) C12 .070(4) .057(4) .088(4) -.009(3) .032(3) -.008(3) C13 .063(3) .052(3) .081(4) -.001(3) .031(3) -.011(3) C14 .053(3) .044(3) .052(3) .001(2) .008(2) -.001(2) C15 .053(3) .050(3) .082(4) .000(2) .013(3) -.003(3) C16 .065(3) .057(3) .061(3) .005(3) .023(3) .005(2) C17 .076(4) .073(4) .055(3) .008(3) .013(3) -.007(3) C18 .066(4) .059(3) .085(4) -.006(3) .022(3) -.011(3) C19 .067(4) .051(3) .092(4) -.007(3) .032(3) .000(3) C20 .093(4) .047(3) .056(3) .013(3) .025(3) .003(2) C21 .134(6) .101(5) .060(4) .025(4) .016(4) .018(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 S1 . 2.1407(14) yes Ni1 S4 . 2.1451(13) yes Ni1 S2 . 2.1526(13) yes Ni1 S3 . 2.1577(13) yes S1 C2 . 1.711(5) yes S2 C3 . 1.710(5) yes S3 C6 . 1.725(4) yes S4 C7 . 1.713(5) yes O1 N5 . 1.227(6) ? O2 N5 . 1.213(5) ? N1 C1 . 1.147(6) ? N2 C4 . 1.135(6) ? N3 C5 . 1.142(6) ? N4 C8 . 1.137(6) ? N5 C11 . 1.482(6) ? N6 C20 . 1.324(6) ? N6 C16 . 1.384(6) ? N6 C15 . 1.490(6) ? C1 C2 . 1.426(7) ? C2 C3 . 1.367(6) ? C3 C4 . 1.435(7) ? C5 C6 . 1.435(7) ? C6 C7 . 1.360(6) ? C7 C8 . 1.433(6) ? C9 C10 . 1.367(7) ? C9 C14 . 1.383(6) ? C9 H9 . .9300 ? C10 C11 . 1.369(7) ? C10 H10 . .9300 ? C11 C12 . 1.371(7) ? C12 C13 . 1.368(7) ? C12 H12 . .9300 ? C13 C14 . 1.370(6) ? C13 H13 . .9300 ? C14 C15 . 1.515(6) ? C15 H15A . .9700 ? C15 H15B . .9700 ? C16 C17 . 1.327(7) ? C16 H16 . .9300 ? C17 C18 . 1.394(7) ? C17 H17 . .9300 ? C18 C19 . 1.354(7) ? C18 H18 . .9300 ? C19 C20 . 1.395(7) ? C19 H19 . .9300 ? C20 C21 . 1.461(7) ? C21 H21A . .9600 ? C21 H21B . .9600 ? C21 H21C . .9600 ? _cod_database_code 2012230