#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012289.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_2012289 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1259 _journal_page_last 1260 _publ_section_title ; Diaquabis(propane-1,2-diamine-N,N')nickel(II) bis(p-toluenesulfonate) ; loop_ _publ_author_name _publ_author_footnote 'Kim, Chong-Hyeak' 'Lee, Sueg-Geun' . _chemical_formula_moiety 'C6 H24 N4 Ni O2 2+ , 2C7 H7 S O3 -' _chemical_formula_sum 'C20 H38 N4 Ni O8 S2' _chemical_formula_structural '[Ni (H2 O)2 (C3 H10 N2)2] 2C7 H7 S O3' _chemical_formula_iupac '[Ni (H2 O)2 (C3 H10 N2)2] 2C7 H7 S O3' _chemical_formula_weight 585.37 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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 13.060(2) _cell_length_b 7.3266(11) _cell_length_c 15.0029(18) _cell_angle_alpha 90 _cell_angle_beta 103.842(10) _cell_angle_gamma 90 _cell_volume 1393.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.395 _exptl_crystal_density_meas 1.40 _diffrn_ambient_temperature 295(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 .0000 .0000 .0000 .03226(12) Uani d S 1 . . Ni S1 .18045(4) .13246(9) -.27123(3) .04218(16) Uani d . 1 . . S O1 .1217(2) .0335(4) -.34848(17) .0990(10) Uani d . 1 . . O O2 .12423(15) .1555(3) -.20046(13) .0646(5) Uani d . 1 . . O O3 .21797(17) .3063(3) -.29616(18) .0803(7) Uani d . 1 . . O C1 .29349(18) .0004(3) -.22309(15) .0427(5) Uani d . 1 . . C C2 .3816(2) .0833(5) -.1689(2) .0616(7) Uani d . 1 . . C H2B .3826 .2086 -.1588 .074 Uiso calc R 1 . . H C3 .4684(2) -.0228(5) -.1297(2) .0740(10) Uani d . 1 . . C H3B .5279 .0328 -.0934 .089 Uiso calc R 1 . . H C4 .4689(2) -.2084(5) -.1433(2) .0678(9) Uani d . 1 . . C C5 .3801(2) -.2882(5) -.1987(2) .0624(7) Uani d . 1 . . C H5A .3796 -.4132 -.2096 .075 Uiso calc R 1 . . H C6 .2921(2) -.1851(4) -.23830(17) .0504(6) Uani d . 1 . . C H6A .2327 -.2406 -.2748 .061 Uiso calc R 1 . . H C7 .5635(3) -.3241(7) -.0987(3) .1008(14) Uani d . 1 . . C H7A .6176 -.2475 -.0630 .151 Uiso calc R 1 . . H H7B .5898 -.3847 -.1454 .151 Uiso calc R 1 . . H H7C .5429 -.4134 -.0595 .151 Uiso calc R 1 . . H N10 -.15659(14) -.0601(3) .00195(12) .0406(4) Uani d . 1 . . N H10A -.1867 -.1288 -.0471 .049 Uiso calc R 1 . . H H10B -.1583 -.1230 .0531 .049 Uiso calc R 1 . . H N20 -.04730(15) .2643(2) .01926(12) .0386(4) Uani d . 1 . . N H20A .0043 .3231 .0596 .046 Uiso calc R 1 . . H H20B -.0605 .3255 -.0343 .046 Uiso calc R 1 . . H C11 -.21463(18) .1131(4) -.00016(16) .0476(5) Uani d . 1 . . C H11A -.2755 .0945 .0252 .057 Uiso calc R 1 . . H H11B -.2394 .1539 -.0632 .057 Uiso calc R 1 . . H C12 -.14405(19) .2568(3) .05474(15) .0446(5) Uani d . 1 . . C H12A -.1238 .2160 .1188 .053 Uiso calc R 1 . . H C13 -.1976(3) .4417(5) .0524(2) .0742(9) Uani d . 1 . . C H13A -.1494 .5274 .0886 .111 Uiso calc R 1 . . H H13B -.2588 .4302 .0770 .111 Uiso calc R 1 . . H H13C -.2186 .4842 -.0098 .111 Uiso calc R 1 . . H O30 -.05333(14) .0500(3) -.14507(11) .0455(4) Uani d D 1 . . O H30A -.008(2) .069(5) -.181(2) .070(9) Uiso d D 1 . . H H30B -.103(2) -.021(4) -.180(2) .086(12) 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 Ni1 .0353(2) .0332(2) .02864(19) -.00217(14) .00832(13) .00087(14) S1 .0463(3) .0521(3) .0276(2) .0085(2) .0078(2) .0040(2) O1 .0992(18) .104(2) .0644(14) .0497(15) -.0380(13) -.0361(13) O2 .0602(11) .0904(15) .0500(10) .0144(11) .0267(8) .0151(10) O3 .0664(13) .0778(15) .1020(17) .0139(11) .0308(12) .0482(14) C1 .0421(11) .0539(13) .0314(9) .0054(10) .0075(8) .0069(9) C2 .0575(15) .0607(17) .0584(15) -.0028(14) -.0020(12) .0084(14) C3 .0457(15) .096(3) .0697(19) -.0071(15) -.0063(13) .0155(17) C4 .0476(14) .101(3) .0573(15) .0220(16) .0178(12) .0267(16) C5 .0666(17) .0630(17) .0612(16) .0190(14) .0225(13) .0088(14) C6 .0516(13) .0559(15) .0436(12) .0064(11) .0108(10) .0019(11) C7 .0645(19) .150(4) .089(2) .048(2) .0205(18) .044(3) N10 .0404(9) .0458(10) .0358(9) -.0068(8) .0097(7) .0011(8) N20 .0458(10) .0370(9) .0315(8) -.0010(8) .0059(7) .0028(7) C11 .0392(11) .0602(15) .0450(12) .0042(11) .0132(9) .0095(11) C12 .0567(13) .0436(12) .0365(10) .0091(10) .0170(9) .0061(9) C13 .099(2) .0563(16) .080(2) .0280(18) .0457(19) .0127(16) O30 .0512(9) .0521(9) .0326(7) -.0056(8) .0090(7) .0027(7) 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 N20 . 2.0736(18) no Ni1 N20 3 2.0736(18) no Ni1 N10 3 2.0991(18) no Ni1 N10 . 2.0991(18) no Ni1 O30 . 2.1521(16) no Ni1 O30 3 2.1521(16) no S1 O1 . 1.426(2) no S1 O2 . 1.4380(18) no S1 O3 . 1.446(2) no S1 C1 . 1.768(2) no C1 C6 . 1.378(4) no C1 C2 . 1.381(4) no C2 C3 . 1.385(4) no C2 H2B . .9300 no C3 C4 . 1.375(5) no C3 H3B . .9300 no C4 C5 . 1.384(5) no C4 C7 . 1.516(4) no C5 C6 . 1.385(4) no C5 H5A . .9300 no C6 H6A . .9300 no C7 H7A . .9600 no C7 H7B . .9600 no C7 H7C . .9600 no N10 C11 . 1.475(3) no N10 H10A . .9000 no N10 H10B . .9000 no N20 C12 . 1.485(3) no N20 H20A . .9000 no N20 H20B . .9000 no C11 C12 . 1.507(4) no C11 H11A . .9700 no C11 H11B . .9700 no C12 C13 . 1.522(4) no C12 H12A . .9800 no C13 H13A . .9600 no C13 H13B . .9600 no C13 H13C . .9600 no O30 H30A . .902(18) no O30 H30B . .893(18) no