#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006188.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_2006188 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 659 _journal_page_last 661 _publ_section_title ; Pentaamminechlorocobalt(III) Hydroxotetranitronitrosylruthenate(III) ; loop_ _publ_author_name 'Belsky, Vitaly K.' 'Kokunova, Vera N.' _chemical_formula_sum 'Cl Co H16 N10 O10 Ru' _chemical_formula_structural 'H16 Cl Co N10 O10 Ru' _chemical_formula_iupac '[Co Cl(N H3)5 ] [Ru (N O) (N O2)4 (O H)] ' _chemical_formula_weight 511.68 _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 6.1070(10) _cell_length_b 17.653(4) _cell_length_c 14.448(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.80(3) _cell_angle_gamma 90.00 _cell_volume 1552.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.190 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0198 _refine_ls_wR_factor_obs .0557 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Ru .06629(4) .226950(10) .02983(2) .02157(10) Uani d . 1 . Ru Co .64196(6) .00207(2) .73118(3) .02032(12) Uani d . 1 . Co Cl .31211(13) -.03541(5) .66280(6) .0375(2) Uani d . 1 . Cl O1 .2883(6) .2246(2) -.1392(2) .0662(9) Uani d . 1 . O O2 .2757(4) .11454(14) -.0796(2) .0498(7) Uani d . 1 . O O3 -.2287(5) .10526(15) -.0342(2) .0507(7) Uani d . 1 . O O4 -.0791(5) .0839(2) .1014(2) .0682(9) Uani d . 1 . O O5 -.2240(6) .2382(2) .1814(2) .0795(11) Uani d . 1 . O O6 -.0076(6) .3297(2) .1800(2) .0678(9) Uani d . 1 . O O7 .4442(5) .3281(2) .0516(2) .0529(7) Uani d . 1 . O O8 .1589(5) .38411(14) -.0103(2) .0564(8) Uani d . 1 . O O9 -.2640(5) .2870(2) -.1063(2) .0608(8) Uani d . 1 . O O10 .2959(4) .18489(13) .1151(2) .0307(5) Uani d . 1 . O N1 .2330(4) .1826(2) -.0775(2) .0316(6) Uani d . 1 . N N2 -.1023(5) .1249(2) .0350(2) .0380(7) Uani d . 1 . N N3 -.0751(5) .2696(2) .1472(2) .0345(6) Uani d . 1 . N N4 .2486(5) .32628(15) .0235(2) .0335(6) Uani d . 1 . N N5 -.1403(5) .26309(14) -.0512(2) .0308(6) Uani d . 1 . N N6 .7278(5) .0297(2) .6066(2) .0279(6) Uani d . 1 . N N7 .7607(5) -.1003(2) .7158(2) .0316(6) Uani d . 1 . N N8 .5251(5) .1041(2) .7456(2) .0298(6) Uani d . 1 . N N9 .9236(5) .0367(2) .7874(2) .0332(6) Uani d . 1 . N N10 .5544(5) -.0264(2) .8542(2) .0283(6) Uani d . 1 . N H10 .392(7) .204(2) .115(3) .035(12) Uiso d . 1 . H H61 .850(8) .048(2) .601(3) .047(12) Uiso d . 1 . H H62 .643(6) .057(2) .579(3) .033(11) Uiso d . 1 . H H63 .732(6) -.009(2) .574(3) .035(10) Uiso d . 1 . H H71 .769(8) -.127(3) .768(4) .071(15) Uiso d . 1 . H H72 .667(8) -.121(3) .677(3) .053(13) Uiso d . 1 . H H73 .895(8) -.101(3) .696(3) .066(14) Uiso d . 1 . H H81 .618(8) .136(3) .729(3) .058(13) Uiso d . 1 . H H82 .421(9) .107(3) .702(4) .072(16) Uiso d . 1 . H H83 .482(6) .114(2) .796(3) .035(10) Uiso d . 1 . H H91 1.041(10) .017(3) .765(4) .088(19) Uiso d . 1 . H H92 .950(8) .026(3) .838(4) .055(15) Uiso d . 1 . H H93 .960(8) .086(3) .778(3) .072(15) Uiso d . 1 . H H101 .614(7) -.066(3) .872(3) .049(12) Uiso d . 1 . H H102 .598(8) .008(3) .898(4) .068(15) Uiso d . 1 . H H103 .423(9) -.033(3) .854(3) .062(15) Uiso 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 Ru .02612(15) .01579(14) .02342(14) -.00047(9) .00570(9) -.00083(9) Co .0227(2) .0177(2) .0209(2) .00073(15) .0041(2) -.00087(15) Cl .0296(4) .0423(5) .0401(4) -.0063(3) .0002(3) -.0051(4) O1 .097(3) .060(2) .047(2) .004(2) .039(2) .0002(14) O2 .052(2) .0376(14) .063(2) .0038(12) .0213(14) -.0164(13) O3 .0473(15) .0451(15) .058(2) -.0192(12) -.0057(13) -.0132(13) O4 .057(2) .059(2) .085(2) -.0152(15) -.015(2) .038(2) O5 .074(2) .110(3) .060(2) -.016(2) .040(2) -.014(2) O6 .112(3) .043(2) .052(2) .007(2) .030(2) -.0210(14) O7 .047(2) .0446(15) .066(2) -.0209(13) .0020(14) -.0076(13) O8 .087(2) .0271(13) .054(2) -.0080(13) -.0029(15) .0149(12) O9 .057(2) .066(2) .056(2) .0148(15) -.0156(15) .0138(15) O10 .0277(13) .0272(12) .0369(13) -.0002(11) .0008(10) .0059(10) N1 .0315(14) .0325(15) .0315(14) -.0038(11) .0069(11) -.0104(12) N2 .0320(15) .0287(14) .055(2) .0022(12) .0111(14) .0040(14) N3 .040(2) .037(2) .0276(14) .0112(13) .0073(12) .0035(12) N4 .050(2) .0250(13) .0262(14) -.0074(13) .0073(12) -.0051(11) N5 .0348(14) .0268(13) .0312(14) .0015(11) .0043(12) -.0012(11) N6 .034(2) .0248(14) .0261(14) .0034(13) .0068(12) -.0001(12) N7 .041(2) .0246(14) .030(2) .0059(12) .0071(14) .0010(12) N8 .038(2) .0231(13) .030(2) .0030(12) .0123(14) -.0021(12) N9 .031(2) .038(2) .030(2) -.0048(13) .0000(13) .0010(14) N10 .032(2) .0250(14) .0289(14) .0001(12) .0082(12) .0013(11) 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 Ru N5 . 1.767(3) yes Ru O10 . 1.935(2) yes Ru N1 . 2.078(3) yes Ru N2 . 2.080(3) yes Ru N4 . 2.083(3) yes Ru N3 . 2.105(3) yes Co N9 . 1.939(3) yes Co N8 . 1.955(3) yes Co N10 . 1.964(3) yes Co N7 . 1.967(3) yes Co N6 . 1.978(3) yes Co Cl . 2.2668(10) yes O1 N1 . 1.228(4) yes O2 N1 . 1.231(4) yes O3 N2 . 1.260(4) yes O4 N2 . 1.200(4) yes O5 N3 . 1.205(4) yes O6 N3 . 1.220(4) yes O7 N4 . 1.229(4) yes O8 N4 . 1.239(4) yes O9 N5 . 1.132(4) yes