#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010737.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_2010737 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 282 _journal_page_last 283 _publ_section_title ; (2,2'-dipyridyl sulfide-N,N')hydroxybis(nitrito-O)(nitrosyl-O)ruthenium(II) ; loop_ _publ_author_name 'Bruno, Giuseppe' "Nicol\'o, Francesco" 'Tresoldi, Giuseppe' _chemical_formula_moiety 'C10 H9 N5 O6 Ru S' _chemical_formula_sum 'C10 H9 N5 O6 Ru S' _chemical_formula_iupac '[Ru (N O) (N O2)2 (O H) (C10 H8 N2 S)]' _chemical_formula_weight 428.35 _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.802(4) _cell_length_b 8.9550(10) _cell_length_c 13.820(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.550(10) _cell_angle_gamma 90.00 _cell_volume 2920.2(7) _cell_formula_units_Z 8 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.949 _diffrn_ambient_temperature 298(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 Ru .377340(9) .51087(2) .492817(15) .02750(8) Uani d . 1 . . Ru N1 .32218(10) .3908(3) .57229(17) .0332(5) Uani d . 1 . . N C1 .26848(13) .4400(4) .5728(2) .0410(7) Uani d . 1 . . C H1 .2554 .5185 .5318 .050 Uiso calc R 1 . . H C2 .23305(14) .3784(4) .6313(3) .0518(9) Uani d . 1 . . C H2 .1968 .4168 .6319 .050 Uiso calc R 1 . . H C3 .25122(15) .2587(4) .6898(3) .0552(10) Uani d . 1 . . C H3 .2278 .2170 .7314 .050 Uiso calc R 1 . . H C4 .30424(16) .2019(4) .6858(2) .0499(9) Uani d . 1 . . C H4 .3168 .1186 .7227 .050 Uiso calc R 1 . . H C5 .33886(13) .2698(3) .6262(2) .0345(7) Uani d . 1 . . C S .40881(4) .20151(10) .62721(6) .0445(2) Uani d . 1 . . S C6 .41273(12) .1829(3) .5008(2) .0309(6) Uani d . 1 . . C C7 .42926(13) .0468(3) .4672(2) .0374(7) Uani d . 1 . . C H7 .4361 -.0339 .5095 .050 Uiso calc R 1 . . H C8 .43550(14) .0326(3) .3702(2) .0434(8) Uani d . 1 . . C H8 .4475 -.0575 .3463 .050 Uiso calc R 1 . . H C9 .42398(14) .1521(4) .3090(2) .0437(8) Uani d . 1 . . C H9 .4275 .1436 .2430 .050 Uiso calc R 1 . . H C10 .40700(13) .2859(3) .3464(2) .0357(7) Uani d . 1 . . C H10 .3984 .3662 .3045 .050 Uiso calc R 1 . . H N2 .40267(9) .3024(3) .44194(17) .0295(5) Uani d . 1 . . N N3 .42790(11) .6322(3) .41056(19) .0376(6) Uani d . 1 . . N O1 .41681(12) .6426(3) .32227(18) .0692(8) Uani d . 1 . . O O2 .46968(10) .6975(3) .45192(19) .0567(7) Uani d . 1 . . O N4 .34469(11) .7155(3) .5300(2) .0407(6) Uani d . 1 . . N O3 .32182(12) .7963(3) .4653(2) .0727(8) Uani d . 1 . . O O4 .34804(14) .7531(3) .6138(2) .0833(10) Uani d . 1 . . O N5 .43095(10) .5277(3) .59348(17) .0340(5) Uani d . 1 . . N O5 .46528(10) .5595(3) .65578(17) .0557(7) Uani d . 1 . . O O6 .31874(8) .5062(2) .38403(14) .0420(5) Uani d . 1 . . O H6A .3144 .5901 .3604 .050 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 Ru .02741(11) .02454(12) .02992(12) .00135(11) .00146(7) .00102(11) N1 .0320(13) .0315(13) .0364(13) -.0014(11) .0053(10) .0003(11) C1 .0329(16) .0369(17) .0538(19) .0003(14) .0082(14) -.0048(15) C2 .0358(18) .055(2) .067(2) -.0125(17) .0155(17) -.012(2) C3 .047(2) .066(3) .056(2) -.0223(19) .0194(17) -.006(2) C4 .062(2) .044(2) .0441(19) -.0137(18) .0088(16) .0070(16) C5 .0379(16) .0334(16) .0326(15) -.0031(13) .0060(12) -.0019(13) S .0520(5) .0497(5) .0317(4) .0173(4) .0055(3) .0084(4) C6 .0283(14) .0313(15) .0322(15) .0002(12) .0013(11) .0009(12) C7 .0403(17) .0248(14) .0460(17) .0036(12) .0011(14) .0013(13) C8 .0497(19) .0312(17) .0486(18) .0060(14) .0038(15) -.0073(14) C9 .054(2) .0423(18) .0364(17) .0008(16) .0112(15) -.0081(15) C10 .0404(17) .0317(15) .0347(16) -.0011(14) .0037(13) .0043(13) N2 .0302(12) .0257(12) .0325(12) .0011(10) .0035(10) .0004(10) N3 .0414(15) .0265(13) .0455(16) .0039(11) .0082(12) .0041(11) O1 .093(2) .073(2) .0422(15) -.0243(17) .0094(14) .0160(14) O2 .0459(14) .0515(15) .0727(17) -.0139(12) .0082(12) .0045(13) N4 .0353(14) .0309(14) .0558(17) .0025(12) .0052(12) -.0012(13) O3 .085(2) .0472(16) .085(2) .0302(15) .0089(16) .0115(15) O4 .109(3) .066(2) .070(2) .0303(18) -.0053(17) -.0342(16) N5 .0323(12) .0355(14) .0342(12) .0033(11) .0048(10) -.0016(11) O5 .0472(14) .0674(17) .0477(14) -.0022(13) -.0120(11) -.0105(12) O6 .0410(11) .0377(12) .0425(11) -.0003(11) -.0122(9) .0042(10) 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 . 1.766(2) yes Ru O6 . 1.9123(18) yes Ru N3 . 2.069(3) yes Ru N4 . 2.081(3) yes Ru N2 . 2.110(2) yes Ru N1 . 2.113(2) yes N1 C5 . 1.345(4) yes N1 C1 . 1.353(4) yes C1 C2 . 1.360(5) ? C2 C3 . 1.378(5) ? C3 C4 . 1.368(5) ? C4 C5 . 1.380(4) ? C5 S . 1.772(3) yes S C6 . 1.770(3) yes C6 N2 . 1.347(4) yes C6 C7 . 1.380(4) ? C7 C8 . 1.373(5) ? C8 C9 . 1.370(4) ? C9 C10 . 1.386(4) ? C10 N2 . 1.346(4) ? N3 O1 . 1.218(3) ? N3 O2 . 1.228(3) ? N4 O4 . 1.199(4) ? N4 O3 . 1.222(3) ? N5 O5 . 1.142(3) yes