#------------------------------------------------------------------------------ #$Date: 2016-12-14 12:05:40 +0000 (Wed, 14 Dec 2016) $ #$Revision: 189124 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005064.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2005064 loop_ _publ_author_name 'Tamura, H.' 'Ikeda, N.' 'Iguro, T.' 'Ohno, T.' 'Matsubayashi, G.-E.' _publ_contact_author ; Hatsue Tamura Department of Applied Chemistry Faculty of Engineering Osaka University 1-16 Machikaneyama, Toyonaka, Osaka 560 Japan ; _publ_section_title ; The Pseudo-Racemic Complex Bis[tris(2,2'-bipyridine)ruthenium(II)] Hexacyanocobaltate(III) Chloride Octahydrate, [Ru(bpy)~3~]~2~[Co(CN)~6~]Cl.8H~2~O ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1394 _journal_page_last 1399 _journal_paper_doi 10.1107/S0108270196000042 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '[Ru (C10 H8 N2)3]2 [Co(C N)6] Cl , 8H2 O' _chemical_formula_moiety '(C30 H24 N6 R2 2+)2, (C6 Co N6 3-), Cl 1-, 8(H2 O)' _chemical_formula_sum 'C66 H64 Cl Co N18 O8 Ru2' _chemical_formula_weight 1533.87 _chemical_name_systematic ; bis[tris(2,2'-bipyridine)ruthenium(II)] hexacyanocobaltate(III) chloride octahydrate ; _space_group_IT_number 5 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 90 _cell_angle_beta 90.43(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 22.201(5) _cell_length_b 13.667(3) _cell_length_c 22.087(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 20.00 _cell_measurement_theta_min 19.61 _cell_volume 6701(2) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN: PROCESS (Molecular Structure Corporation, 1992)' _computing_publication_material 'TEXSAN: FINISH' _computing_structure_refinement 'TEXSAN: LS' _computing_structure_solution 'SIR88 (Burla et al., 1989)' _diffrn_ambient_temperature 296 _diffrn_measurement_device 'Rigaku AFC7R diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.058 _diffrn_reflns_av_sigmaI/netI 0.036 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 10396 _diffrn_reflns_theta_max 30.11 _diffrn_reflns_theta_min 1.85 _diffrn_standards_decay_% -2.40 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.80 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.909 _exptl_absorpt_correction_type 'empirical, \y scan (North, Phillips & Mathews, 1968)' _exptl_absorpt_process_details ' \y scans (North, Phillips & Mathews, 1968) ' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.520 _exptl_crystal_density_meas 1.52 _exptl_crystal_density_method flotation _exptl_crystal_description prismatic _exptl_crystal_F_000 3128 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.30 _refine_diff_density_max 0.59 _refine_diff_density_min -0.74 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.56 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 866 _refine_ls_number_reflns 8740 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.035 _refine_ls_shift/esd_max 0.14 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F~o~)+0.0009F~o~^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.060 _reflns_number_observed 8740 _reflns_number_total 10151 _reflns_observed_criterion I>3.0\s(I) _cod_data_source_file ta1068.cif _cod_data_source_block RUCO _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F~o~)+0.0009F~o~^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F~o~)+0.0009F~o~^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'C 2' _cod_database_code 2005064 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z ' ' -x, +y, -z ' ' 1/2+x, 1/2+y, +z ' ' 1/2-x, 1/2+y, -z ' 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(1) 0.0266(2) 0.0317(3) 0.0316(2) 0.0020(2) -0.00160(10) 0.0026(2) Ru(2) 0.0263(2) 0.0328(3) 0.0299(2) -0.0027(2) -0.00060(10) -0.00090(10) Co(1) 0.0260(2) 0.0309(2) 0.0227(2) 0.0015(2) -0.0002(2) 0.0019(2) Cl(1) 0.0730(10) 0.0430(10) 0.0840(10) -0.0046(9) 0.0126(9) -0.0052(9) O(1) 0.102(5) 0.041(4) 0.041(4) 0.0000 0.002(3) 0.0000 O(2) 0.083(5) 0.050(5) 0.041(4) 0.0000 0.002(3) 0.0000 O(3) 0.047(3) 0.066(4) 0.111(5) -0.013(3) -0.007(3) 0.006(3) O(4) 0.069(4) 0.113(7) 0.105(5) -0.015(4) -0.012(3) -0.024(5) O(5) 0.051(2) 0.060(3) 0.060(3) -0.013(2) 0.000(2) 0.014(2) O(6) 0.063(3) 0.047(3) 0.136(6) -0.013(3) 0.007(3) -0.015(3) O(7) 0.047(2) 0.039(2) 0.077(3) -0.005(2) -0.001(2) -0.009(2) O(8) 0.070(4) 0.099(6) 0.120(6) 0.009(4) -0.010(4) -0.003(5) O(9) 0.092(5) 0.088(6) 0.181(9) 0.006(5) 0.007(5) -0.002(7) N(1) 0.031(2) 0.043(3) 0.034(2) 0.002(2) -0.005(2) 0.005(2) N(2) 0.039(3) 0.032(3) 0.037(2) 0.000(2) -0.002(2) -0.002(2) N(3) 0.025(2) 0.034(2) 0.038(2) 0.002(2) 0.0000(10) 0.003(2) N(4) 0.032(2) 0.035(2) 0.035(2) 0.002(2) -0.0050(10) 0.011(2) N(5) 0.046(3) 0.042(3) 0.025(2) 0.010(2) 0.005(2) 0.006(2) N(6) 0.022(2) 0.029(2) 0.041(2) 0.000(2) 0.0060(10) -0.001(2) N(7) 0.029(2) 0.032(3) 0.046(3) -0.003(2) -0.005(2) 0.000(2) N(8) 0.024(2) 0.046(3) 0.035(2) -0.003(2) -0.0040(10) 0.001(2) N(9) 0.043(3) 0.041(3) 0.032(2) 0.006(2) -0.005(2) -0.012(2) N(10) 0.032(2) 0.036(2) 0.032(2) -0.005(2) 0.0020(10) 0.001(2) N(11) 0.030(2) 0.031(2) 0.037(2) 0.000(2) 0.000(2) 0.004(2) N(12) 0.038(2) 0.059(4) 0.029(2) -0.002(2) -0.001(2) -0.002(2) N(13) 0.059(3) 0.068(5) 0.037(2) 0.001(4) 0.000(2) -0.001(3) N(14) 0.055(4) 0.077(5) 0.067(4) -0.042(4) -0.002(3) 0.004(4) N(15) 0.046(3) 0.084(6) 0.057(4) 0.030(3) -0.002(2) 0.005(3) N(16) 0.062(3) 0.052(3) 0.034(2) -0.002(3) -0.001(2) 0.004(2) N(17) 0.071(4) 0.045(4) 0.045(3) -0.005(3) 0.008(3) -0.002(2) N(18) 0.088(5) 0.083(6) 0.049(3) 0.051(4) 0.006(3) 0.009(3) C(1) 0.038(3) 0.046(4) 0.049(3) -0.001(3) -0.012(2) 0.000(3) C(2) 0.038(3) 0.068(5) 0.045(3) 0.001(3) -0.015(2) 0.006(3) C(3) 0.037(3) 0.049(4) 0.052(3) 0.011(3) -0.005(2) 0.018(3) C(4) 0.031(3) 0.055(5) 0.063(4) 0.007(3) -0.001(2) 0.014(3) C(5) 0.034(3) 0.036(3) 0.038(3) -0.004(3) -0.001(2) 0.005(2) C(6) 0.032(3) 0.042(4) 0.038(3) -0.002(3) 0.006(2) 0.004(2) C(7) 0.037(3) 0.043(4) 0.057(4) 0.004(3) 0.001(2) 0.004(3) C(8) 0.072(5) 0.053(5) 0.053(4) 0.000(4) 0.014(3) -0.016(3) C(9) 0.056(4) 0.068(6) 0.067(5) 0.011(4) -0.026(3) -0.031(4) C(10) 0.047(3) 0.053(4) 0.039(3) 0.005(3) -0.007(2) -0.005(3) C(11) 0.035(3) 0.056(5) 0.059(4) -0.002(3) -0.007(2) 0.024(3) C(12) 0.052(4) 0.065(5) 0.048(3) -0.014(3) 0.001(3) 0.020(3) C(13) 0.047(4) 0.069(5) 0.044(3) -0.018(4) 0.007(3) 0.011(3) C(14) 0.039(3) 0.057(4) 0.043(3) -0.009(3) 0.004(2) 0.008(3) C(15) 0.042(3) 0.032(3) 0.032(2) -0.003(2) 0.000(2) 0.003(2) C(16) 0.022(2) 0.042(4) 0.035(2) 0.001(2) -0.0040(10) 0.007(2) C(17) 0.041(3) 0.055(4) 0.046(3) 0.001(4) -0.013(2) 0.011(3) C(18) 0.048(4) 0.069(6) 0.052(4) 0.009(4) -0.016(3) 0.014(3) C(19) 0.066(4) 0.061(5) 0.041(3) 0.013(4) -0.005(3) 0.023(3) C(20) 0.059(4) 0.067(5) 0.042(3) -0.004(4) 0.000(3) 0.029(3) C(21) 0.049(3) 0.048(4) 0.040(3) 0.004(3) 0.010(2) -0.001(3) C(22) 0.079(5) 0.041(4) 0.038(3) 0.009(3) 0.005(3) -0.009(2) C(23) 0.081(5) 0.029(3) 0.044(3) 0.007(3) -0.007(3) -0.006(3) C(24) 0.047(3) 0.031(3) 0.056(4) -0.002(3) 0.003(3) -0.007(3) C(25) 0.043(3) 0.032(3) 0.040(3) 0.002(3) -0.004(2) 0.000(2) C(26) 0.031(3) 0.052(4) 0.036(3) -0.005(3) 0.001(2) -0.002(2) C(27) 0.037(3) 0.047(4) 0.054(4) -0.008(3) 0.002(2) 0.008(3) C(28) 0.059(4) 0.076(6) 0.052(4) 0.003(5) 0.017(3) 0.009(4) C(29) 0.047(4) 0.072(6) 0.042(3) 0.004(4) 0.014(2) -0.004(3) C(30) 0.044(3) 0.058(4) 0.042(3) 0.002(4) 0.012(2) 0.001(3) C(31) 0.054(3) 0.055(4) 0.043(3) -0.006(3) -0.017(3) 0.003(3) C(32) 0.052(4) 0.058(5) 0.055(4) -0.003(4) -0.024(3) -0.001(3) C(33) 0.055(4) 0.077(6) 0.055(4) 0.001(4) -0.022(3) -0.022(4) C(34) 0.056(4) 0.042(4) 0.053(4) -0.013(3) -0.014(3) -0.003(3) C(35) 0.029(3) 0.044(4) 0.046(3) -0.008(3) 0.001(2) -0.006(3) C(36) 0.036(3) 0.027(3) 0.046(3) -0.005(2) -0.005(2) 0.001(2) C(37) 0.071(5) 0.035(4) 0.046(3) -0.016(3) -0.001(3) 0.010(3) C(38) 0.056(4) 0.043(4) 0.056(4) -0.010(3) -0.002(3) 0.020(3) C(39) 0.070(5) 0.053(5) 0.046(4) 0.005(4) -0.003(3) 0.011(3) C(40) 0.040(3) 0.050(4) 0.050(3) -0.005(3) -0.009(2) 0.015(3) C(41) 0.060(4) 0.067(6) 0.040(3) 0.006(4) -0.003(3) -0.027(3) C(42) 0.065(4) 0.088(7) 0.045(4) -0.001(4) 0.012(3) -0.033(4) C(43) 0.042(4) 0.083(6) 0.050(4) 0.018(4) 0.011(3) -0.015(4) C(44) 0.028(3) 0.062(5) 0.050(3) 0.003(3) 0.005(2) -0.009(3) C(45) 0.025(2) 0.042(4) 0.033(2) 0.000(2) -0.003(2) -0.001(2) C(46) 0.036(3) 0.028(3) 0.036(2) -0.005(2) 0.001(2) -0.001(2) C(47) 0.026(2) 0.054(4) 0.046(3) -0.005(3) 0.000(2) -0.009(3) C(48) 0.038(3) 0.061(5) 0.050(3) -0.014(3) -0.012(2) -0.007(3) C(49) 0.042(3) 0.068(5) 0.042(3) -0.004(3) -0.003(2) -0.018(3) C(50) 0.026(2) 0.052(4) 0.045(3) -0.008(2) 0.005(2) -0.011(3) C(51) 0.060(4) 0.044(4) 0.044(3) -0.004(3) 0.016(3) 0.008(3) C(52) 0.072(5) 0.067(6) 0.041(3) -0.008(4) 0.013(3) 0.013(3) C(53) 0.073(5) 0.056(5) 0.064(5) 0.004(4) 0.000(4) 0.023(4) C(54) 0.070(5) 0.049(5) 0.042(3) 0.005(4) -0.002(3) -0.003(3) C(55) 0.028(2) 0.035(3) 0.042(3) -0.001(2) 0.000(2) -0.002(2) C(56) 0.030(3) 0.035(3) 0.041(3) -0.007(2) 0.002(2) -0.003(2) C(57) 0.055(4) 0.054(5) 0.055(4) 0.013(4) 0.015(3) -0.004(3) C(58) 0.042(3) 0.048(4) 0.051(4) 0.007(3) 0.009(2) -0.007(3) C(59) 0.048(4) 0.073(5) 0.044(3) -0.005(4) 0.009(2) -0.005(3) C(60) 0.034(3) 0.053(4) 0.045(3) -0.002(3) 0.005(2) 0.014(3) C(61) 0.028(2) 0.035(3) 0.031(2) -0.002(2) 0.0010(10) -0.001(2) C(62) 0.041(3) 0.045(4) 0.038(3) -0.007(3) 0.000(2) -0.001(2) C(63) 0.032(3) 0.061(5) 0.029(2) 0.016(3) 0.002(2) 0.002(2) C(64) 0.042(3) 0.042(4) 0.027(2) 0.004(3) 0.002(2) 0.004(2) C(65) 0.033(3) 0.044(4) 0.031(2) -0.001(3) 0.004(2) 0.005(2) C(66) 0.049(4) 0.040(4) 0.037(3) 0.008(3) 0.002(2) 0.002(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_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_attached_hydrogens Ru(1) .16489(2) .1860 .00198(2) .02990(10) Uij ? ? 0 Ru(2) .16525(2) .13811(3) .50735(2) .02970(10) Uij ? ? 0 Co(1) .50009(3) .16039(8) .25011(3) .02660(10) Uij ? ? 0 Cl(1) .82898(9) .1565(2) .24000(10) .0668(6) Uij ? ? 0 O(1) .5000 .2400(7) .0 .061(2) Uij ? ? 2 O(2) .0 .5847(7) .5000 .058(2) Uij ? ? 2 O(3) .2582(2) .2960(5) .2320(3) .074(2) Uij ? ? 2 O(4) .0648(3) .2888(8) .2480(4) .096(3) Uij ? ? 2 O(5) .7331(2) -.0067(4) .2635(2) .0570(10) Uij ? ? 2 O(6) .6819(2) .4754(4) .2558(3) .082(2) Uij ? ? 2 O(7) .8027(2) .3817(4) .2465(2) .0540(10) Uij ? ? 2 O(8) .9400(3) .0178(7) .2562(4) .097(3) Uij ? ? 2 O(9) .1694(3) .1729(8) .2689(5) .121(3) Uij ? ? 2 N(1) .1026(2) .2601(4) -.0520(2) .0360(10) Uij ? ? 0 N(2) .1574(2) .3189(4) .0469(2) .0360(10) Uij ? ? 0 N(3) .2377(2) .2344(4) -.0470(2) .0320(10) Uij ? ? 0 N(4) .2361(2) .1336(5) .0544(2) .0340(10) Uij ? ? 0 N(5) .1558(2) .0551(4) -.0437(2) .0380(10) Uij ? ? 0 N(6) .1018(2) .1152(4) .0547(2) .0310(10) Uij ? ? 0 N(7) .1035(2) .0695(4) .4521(2) .0360(10) Uij ? ? 0 N(8) .1557(2) .0084(4) .5513(2) .0350(10) Uij ? ? 0 N(9) .2374(2) .0858(4) .4580(2) .0390(10) Uij ? ? 0 N(10) .2364(2) .1870(4) .5598(2) .0330(10) Uij ? ? 0 N(11) .1589(2) .2693(4) .4619(2) .0330(10) Uij ? ? 0 N(12) .1013(2) .2127(5) .5592(2) .0420(10) Uij ? ? 0 N(13) .5002(3) .1480(6) .1129(2) .054(2) Uij ? ? 0 N(14) .4097(3) -.0040(7) .2547(3) .066(2) Uij ? ? 0 N(15) .3907(3) .2963(7) .2420(3) .063(2) Uij ? ? 0 N(16) .5003(2) .1811(6) .3879(2) .0490(10) Uij ? ? 0 N(17) .5859(3) .3353(5) .2429(3) .054(2) Uij ? ? 0 N(18) .6037(4) .0183(7) .2579(3) .073(2) Uij ? ? 0 C(1) .0820(3) .2286(6) -0.1066(3) .045(2) Uij ? ? 0 C(2) .0466(3) .2883(7) -0.1441(3) .050(2) Uij ? ? 0 C(3) .0325(3) .3799(6) -0.1272(3) .046(2) Uij ? ? 0 C(4) .0544(2) .4134(6) -.0714(3) .050(2) Uij ? ? 0 C(5) .0894(3) .3517(5) -.0353(3) .0360(10) Uij ? ? 0 C(6) .1155(2) .3843(5) .0233(2) .037(2) Uij ? ? 0 C(7) .1025(3) .4691(6) .0521(3) .046(2) Uij ? ? 0 C(8) .1299(4) .4882(7) .1071(4) .059(2) Uij ? ? 0 C(9) .1691(3) .4280(8) .1314(4) .064(3) Uij ? ? 0 C(10) .1845(3) .3421(6) .0998(3) .046(2) Uij ? ? 0 C(11) .2365(3) .2837(6) -.0997(3) .050(2) Uij ? ? 0 C(12) .2895(3) .3019(7) -0.1330(3) .055(2) Uij ? ? 0 C(13) .3442(3) .2769(7) -0.1098(3) .053(2) Uij ? ? 0 C(14) .3458(3) .2326(6) -.0550(3) .046(2) Uij ? ? 0 C(15) .2919(2) .2089(5) -.0242(2) .0350(10) Uij ? ? 0 C(16) .2901(2) .1597(5) .0343(2) .0330(10) Uij ? ? 0 C(17) .3430(3) .1384(7) .0675(3) .047(2) Uij ? ? 0 C(18) .3371(3) .0886(8) .1224(3) .056(2) Uij ? ? 0 C(19) .2829(3) .0620(7) .1410(3) .056(2) Uij ? ? 0 C(20) .2310(3) .0864(7) .1077(3) .056(2) Uij ? ? 0 C(21) .1834(3) .0320(6) -.0967(3) .046(2) Uij ? ? 0 C(22) .1686(3) -.0529(6) -0.1290(3) .052(2) Uij ? ? 0 C(23) .1281(3) -0.1162(5) -0.1046(3) .052(2) Uij ? ? 0 C(24) .1003(3) -.0963(5) -.0496(3) .045(2) Uij ? ? 0 C(25) .1145(3) -.0093(5) -.0193(3) .038(2) Uij ? ? 0 C(26) .0884(3) .0225(6) .0362(3) .040(2) Uij ? ? 0 C(27) .0553(3) -.0406(6) .0716(3) .046(2) Uij ? ? 0 C(28) .0320(3) -.0043(8) .1286(4) .062(3) Uij ? ? 0 C(29) .0452(3) .0877(7) .1459(3) .053(2) Uij ? ? 0 C(30) .0787(3) .1455(7) .1077(3) .048(2) Uij ? ? 0 C(31) .0824(3) .1029(6) .3982(3) .051(2) Uij ? ? 0 C(32) .0502(3) .0440(7) .3582(3) .055(2) Uij ? ? 0 C(33) .0361(3) -.0499(8) .3760(3) .062(2) Uij ? ? 0 C(34) .0550(3) -.0845(6) .4310(3) .051(2) Uij ? ? 0 C(35) .0895(3) -.0236(6) .4688(3) .040(2) Uij ? ? 0 C(36) .1165(3) -.0550(5) .5259(3) .0370(10) Uij ? ? 0 C(37) .1009(3) -0.1438(6) .5545(3) .051(2) Uij ? ? 0 C(38) .1265(3) -0.1680(6) .6097(3) .052(2) Uij ? ? 0 C(39) .1686(3) -0.1016(7) .6343(3) .056(2) Uij ? ? 0 C(40) .1803(3) -.0165(6) .6055(3) .047(2) Uij ? ? 0 C(41) .2353(3) .0413(7) .4041(3) .056(2) Uij ? ? 0 C(42) .2830(4) .0152(8) .3720(3) .066(2) Uij ? ? 0 C(43) .3393(3) .0476(8) .3927(3) .058(2) Uij ? ? 0 C(44) .3439(3) .0966(6) .4471(3) .047(2) Uij ? ? 0 C(45) .2932(2) .1139(5) .4798(2) .0330(10) Uij ? ? 0 C(46) .2934(2) .1676(4) .5373(2) .0330(10) Uij ? ? 0 C(47) .3443(2) .1916(7) .5698(3) .0420(10) Uij ? ? 0 C(48) .3409(3) .2349(7) .6249(3) .050(2) Uij ? ? 0 C(49) .2835(3) .2552(7) .6490(3) .051(2) Uij ? ? 0 C(50) .2341(2) .2329(5) .6136(3) .0410(10) Uij ? ? 0 C(51) .1856(3) .2919(6) .4088(3) .049(2) Uij ? ? 0 C(52) .1728(4) .3737(8) .3776(3) .060(2) Uij ? ? 0 C(53) .1294(4) .4396(7) .3968(4) .065(2) Uij ? ? 0 C(54) .1040(4) .4169(7) .4518(3) .054(2) Uij ? ? 0 C(55) .1183(2) .3326(5) .4824(3) .0350(10) Uij ? ? 0 C(56) .0883(2) .3034(5) .5400(3) .0350(10) Uij ? ? 0 C(57) .0498(3) .3652(7) .5730(3) .054(2) Uij ? ? 0 C(58) .0307(3) .3363(6) .6277(3) .047(2) Uij ? ? 0 C(59) .0447(3) .2420(7) .6475(3) .055(2) Uij ? ? 0 C(60) .0797(2) .1817(7) .6119(3) .044(2) Uij ? ? 0 C(61) .5004(2) .1506(5) .1640(2) .0310(10) Uij ? ? 0 C(62) .4442(3) .0559(6) .2544(3) .041(2) Uij ? ? 0 C(63) .4333(3) .2461(6) .2445(3) .040(2) Uij ? ? 0 C(64) .5000(2) .1709(5) .3357(2) .0370(10) Uij ? ? 0 C(65) .5531(3) .2698(5) .2465(2) .0360(10) Uij ? ? 0 C(66) .5667(3) .0742(5) .2546(3) .042(2) Uij ? ? 0 H(1) .0919 .1645 -0.1198 .0509 Uij calc C1 0 H(2) .0324 .2639 -0.1818 .0615 Uij calc C2 0 H(3) .0084 .4207 -0.1523 .0544 Uij calc C3 0 H(4) .0455 .4778 -0.0581 .0594 Uij calc C4 0 H(5) .0750 .5145 .0348 .0548 Uij calc C7 0 H(6) .1200 .5467 .1280 .0713 Uij calc C8 0 H(7) .1869 .4420 .1696 .0715 Uij calc C9 0 H(8) .2145 .2998 .1160 .0532 Uij calc C10 0 H(9) .1990 .3069 -0.1150 .0622 Uij calc C11 0 H(10) .2868 .3319 -0.1718 .0656 Uij calc C12 0 H(11) .3802 .2900 -0.1313 .0631 Uij calc C13 0 H(12) .3836 .2173 -0.0368 .0550 Uij calc C14 0 H(13) .3814 .1574 .0530 .0578 Uij calc C17 0 H(14) .3717 .0738 .1462 .0671 Uij calc C18 0 H(15) .2791 .0259 .1775 .0685 Uij calc C19 0 H(16) .1924 .0697 .1227 .0634 Uij calc C20 0 H(17) .2134 .0745 -0.1121 .0549 Uij calc C21 0 H(18) .1865 -0.0661 -0.1670 .0600 Uij calc C22 0 H(19) .1187 -0.1750 -0.1255 .0645 Uij calc C23 0 H(20) .0721 -0.1410 -0.0330 .0539 Uij calc C24 0 H(21) .0480 -0.1061 .0591 .0539 Uij calc C27 0 H(22) .0076 -0.0448 .1533 .0742 Uij calc C28 0 H(23) .0318 .1122 .1837 .0652 Uij calc C29 0 H(24) .0860 .2114 .1195 .0548 Uij calc C30 0 H(25) .0900 .1690 .3873 .0625 Uij calc C31 0 H(26) .0382 .0678 .3195 .0681 Uij calc C32 0 H(27) .0130 -0.0907 .3498 .0745 Uij calc C33 0 H(28) .0450 -0.1491 .4434 .0592 Uij calc C34 0 H(29) .0727 -0.1867 .5358 .0610 Uij calc C37 0 H(30) .1163 -0.2269 .6301 .0598 Uij calc C38 0 H(31) .1887 -0.1167 .6712 .0681 Uij calc C39 0 H(32) .2072 .0283 .6244 .0641 Uij calc C40 0 H(33) .1966 .0272 .3875 .0641 Uij calc C41 0 H(34) .2790 -0.0236 .3366 .0794 Uij calc C42 0 H(35) .3743 .0357 .3693 .0690 Uij calc C43 0 H(36) .3820 .1182 .4616 .0581 Uij calc C44 0 H(37) .3828 .1774 .5533 .0503 Uij calc C47 0 H(38) .3765 .2514 .6469 .0511 Uij calc C48 0 H(39) .2791 .2831 .6881 .0609 Uij calc C49 0 H(40) .1956 .2513 .6282 .0511 Uij calc C50 0 H(41) .2147 .2479 .3929 .0589 Uij calc C51 0 H(42) .1941 .3870 .3413 .0547 Uij calc C52 0 H(43) .1181 .4958 .3740 .0710 Uij calc C53 0 H(44) .0757 .4609 .4690 .0623 Uij calc C54 0 H(45) .0375 .4264 .5568 .0661 Uij calc C57 0 H(46) .0080 .3793 .6525 .0581 Uij calc C58 0 H(47) .0302 .2192 .6853 .0650 Uij calc C59 0 H(48) .0885 .1172 .6252 .0527 Uij calc C60 0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ru -1.259 0.836 International_Tables_Vol_IV_Table_2.2A Co 0.349 0.972 International_Tables_Vol_IV_Table_2.2A Cl 0.148 0.159 International_Tables_Vol_IV_Table_2.2A C 0.003 0.002 International_Tables_Vol_IV_Table_2.2A H 0.000 0.000 International_Tables_Vol_IV_Table_2.2A N 0.006 0.003 International_Tables_Vol_IV_Table_2.2A O 0.011 0.006 International_Tables_Vol_IV_Table_2.2A loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 3 0 0 2 -4 -4 2 -3 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag N(1) Ru(1) N(2) 78.0(2) yes N(1) Ru(1) N(3) 93.6(2) yes N(1) Ru(1) N(4) 170.1(2) yes N(1) Ru(1) N(5) 94.5(2) yes N(1) Ru(1) N(6) 95.7(2) yes N(2) Ru(1) N(3) 92.1(2) yes N(2) Ru(1) N(4) 95.6(2) yes N(2) Ru(1) N(5) 169.7(2) yes N(2) Ru(1) N(6) 94.8(2) yes N(3) Ru(1) N(4) 78.9(2) yes N(3) Ru(1) N(5) 95.5(2) yes N(3) Ru(1) N(6) 169.4(2) yes N(4) Ru(1) N(5) 92.6(2) yes N(4) Ru(1) N(6) 92.4(2) yes N(5) Ru(1) N(6) 78.8(2) yes N(7) Ru(2) N(8) 79.3(2) yes N(7) Ru(2) N(9) 92.6(2) yes N(7) Ru(2) N(10) 170.3(2) yes N(7) Ru(2) N(11) 93.7(2) yes N(7) Ru(2) N(12) 95.4(2) yes N(8) Ru(2) N(9) 92.0(2) yes N(8) Ru(2) N(10) 95.5(2) yes N(8) Ru(2) N(11) 170.1(2) yes N(8) Ru(2) N(12) 95.2(2) yes N(9) Ru(2) N(10) 79.3(2) yes N(9) Ru(2) N(11) 95.4(2) yes N(9) Ru(2) N(12) 170.1(2) yes N(10) Ru(2) N(11) 92.4(2) yes N(10) Ru(2) N(12) 93.2(2) yes N(11) Ru(2) N(12) 78.4(2) yes C(61) Co(1) C(62) 90.3(3) yes C(61) Co(1) C(63) 89.2(2) yes C(61) Co(1) C(64) 179.6(4) yes C(61) Co(1) C(65) 90.4(2) yes C(61) Co(1) C(66) 90.0(3) yes C(62) Co(1) C(63) 87.5(3) yes C(62) Co(1) C(64) 90.1(3) yes C(62) Co(1) C(65) 177.2(4) yes C(62) Co(1) C(66) 92.3(3) yes C(63) Co(1) C(64) 90.7(2) yes C(63) Co(1) C(65) 89.8(3) yes C(63) Co(1) C(66) 179.2(3) yes C(64) Co(1) C(65) 89.3(3) yes C(64) Co(1) C(66) 90.1(3) yes C(65) Co(1) C(66) 90.5(3) yes Ru(1) N(1) C(5) 116.3(4) no C(1) N(1) C(5) 118.0(5) no Ru(1) N(2) C(6) 116.1(4) no C(6) N(2) C(10) 117.9(6) no Ru(1) N(3) C(15) 115.0(4) no C(11) N(3) C(15) 117.7(4) no Ru(1) N(4) C(16) 113.9(3) no C(16) N(4) C(20) 120.1(5) no Ru(1) N(5) C(25) 115.0(4) no C(21) N(5) C(25) 119.4(6) no Ru(1) N(6) C(26) 114.4(4) no C(26) N(6) C(30) 117.5(6) no Ru(2) N(7) C(35) 114.8(4) no C(31) N(7) C(35) 118.4(6) no Ru(2) N(8) C(36) 115.6(4) no C(36) N(8) C(40) 117.4(6) no Ru(2) N(9) C(45) 114.6(4) no C(41) N(9) C(45) 117.6(5) no Ru(2) N(10) C(46) 115.8(3) no C(46) N(10) C(50) 116.5(4) no Ru(2) N(11) C(55) 116.3(4) no C(51) N(11) C(55) 116.7(6) no Ru(2) N(12) C(56) 115.0(4) no C(56) N(12) C(60) 119.5(6) no N(1) C(1) C(2) 121.7(7) no C(1) C(2) C(3) 120.6(7) no C(2) C(3) C(4) 118.0(6) no C(3) C(4) C(5) 119.7(7) no N(1) C(5) C(4) 122.0(6) no N(1) C(5) C(6) 116.0(5) no N(2) C(6) C(5) 112.9(6) no N(2) C(6) C(7) 121.3(5) no C(6) C(7) C(8) 118.9(7) no C(7) C(8) C(9) 121.9(8) no C(8) C(9) C(10) 118.9(6) no N(2) C(10) C(9) 121.1(6) no N(3) C(11) C(12) 121.9(5) no C(11) C(12) C(13) 120.2(6) no C(12) C(13) C(14) 117.8(6) no C(13) C(14) C(15) 121.1(6) no N(3) C(15) C(14) 121.0(5) no N(3) C(15) C(16) 114.9(4) no N(4) C(16) C(15) 116.8(4) no N(4) C(16) C(17) 121.4(5) no C(16) C(17) C(18) 117.9(6) no C(17) C(18) C(19) 119.6(6) no C(18) C(19) C(20) 121.1(6) no N(4) C(20) C(19) 119.9(6) no N(5) C(21) C(22) 121.7(7) no C(21) C(22) C(23) 118.6(6) no C(22) C(23) C(24) 121.2(6) no C(23) C(24) C(25) 118.9(7) no N(5) C(25) C(24) 120.1(6) no N(5) C(25) C(26) 114.6(6) no N(6) C(26) C(25) 116.8(6) no N(6) C(26) C(27) 121.8(6) no C(26) C(27) C(28) 118.2(7) no C(27) C(28) C(29) 119.1(7) no C(28) C(29) C(30) 118.7(7) no N(6) C(30) C(29) 124.5(8) no N(7) C(31) C(32) 122.4(8) no C(31) C(32) C(33) 118.4(7) no C(32) C(33) C(34) 120.4(7) no C(33) C(34) C(35) 119.1(8) no N(7) C(35) C(34) 121.2(6) no N(7) C(35) C(36) 114.6(5) no N(8) C(36) C(35) 115.5(6) no N(8) C(36) C(37) 121.8(6) no C(36) C(37) C(38) 120.0(6) no C(37) C(38) C(39) 117.0(7) no C(38) C(39) C(40) 120.2(6) no N(8) C(40) C(39) 123.6(7) no N(9) C(41) C(42) 125.0(7) no C(41) C(42) C(43) 117.1(7) no C(42) C(43) C(44) 119.9(6) no C(43) C(44) C(45) 119.3(6) no N(9) C(45) C(44) 120.7(5) no N(9) C(45) C(46) 116.0(4) no N(10) C(46) C(45) 114.0(4) no N(10) C(46) C(47) 121.2(5) no C(46) C(47) C(48) 121.4(5) no C(47) C(48) C(49) 118.7(5) no C(48) C(49) C(50) 117.5(6) no N(10) C(50) C(49) 124.7(5) no N(11) C(51) C(52) 122.8(7) no C(51) C(52) C(53) 121.9(7) no C(52) C(53) C(54) 114.4(8) no C(53) C(54) C(55) 121.9(8) no N(11) C(55) C(54) 122.2(6) no N(11) C(55) C(56) 115.0(6) no N(12) C(56) C(55) 114.8(6) no N(12) C(56) C(57) 121.4(6) no C(56) C(57) C(58) 119.1(7) no C(57) C(58) C(59) 118.8(7) no C(58) C(59) C(60) 119.8(7) no N(12) C(60) C(59) 121.0(7) no Co(1) C(61) N(13) 177.8(7) no Co(1) C(62) N(14) 176.8(7) no Co(1) C(63) N(15) 177.5(7) no Co(1) C(64) N(16) 177.4(7) no Co(1) C(65) N(17) 178.2(6) no Co(1) C(66) N(18) 175.6(8) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ru(1) N(1) 2.082(5) yes Ru(1) N(2) 2.078(5) yes Ru(1) N(3) 2.060(4) yes Ru(1) N(4) 2.080(4) yes Ru(1) N(5) 2.063(6) yes Ru(1) N(6) 2.067(4) yes Ru(2) N(7) 2.055(5) yes Ru(2) N(8) 2.033(6) yes Ru(2) N(9) 2.072(5) yes Ru(2) N(10) 2.063(4) yes Ru(2) N(11) 2.059(5) yes Ru(2) N(12) 2.095(5) yes Co(1) C(61) 1.906(4) yes Co(1) C(62) 1.895(7) yes Co(1) C(63) 1.893(6) yes Co(1) C(64) 1.896(5) yes Co(1) C(65) 1.905(7) yes Co(1) C(66) 1.892(7) yes N(1) C(1) 1.357(7) no N(1) C(5) 1.338(9) no N(2) C(6) 1.388(8) no N(2) C(10) 1.347(7) no N(3) C(11) 1.346(8) no N(3) C(15) 1.348(6) no N(4) C(16) 1.329(6) no N(4) C(20) 1.348(7) no N(5) C(21) 1.361(7) no N(5) C(25) 1.384(8) no N(6) C(26) 1.364(9) no N(6) C(30) 1.347(7) no N(7) C(31) 1.356(8) no N(7) C(35) 1.360(9) no N(8) C(36) 1.347(7) no N(8) C(40) 1.357(7) no N(9) C(41) 1.338(7) no N(9) C(45) 1.379(6) no N(10) C(46) 1.387(6) no N(10) C(50) 1.346(7) no N(11) C(51) 1.353(7) no N(11) C(55) 1.333(8) no N(12) C(56) 1.340(9) no N(12) C(60) 1.332(7) no N(13) C(61) 1.129(7) no N(14) C(62) 1.120(10) no N(15) C(63) 1.170(9) no N(16) C(64) 1.160(7) no N(17) C(65) 1.157(10) no N(18) C(66) 1.123(10) no C(1) C(2) 1.399(9) no C(2) C(3) 1.344(13) no C(3) C(4) 1.399(10) no C(4) C(5) 1.393(9) no C(5) C(6) 1.483(8) no C(6) C(7) 1.353(10) no C(7) C(8) 1.378(10) no C(8) C(9) 1.310(12) no C(9) C(10) 1.409(12) no C(11) C(12) 1.414(9) no C(12) C(13) 1.360(10) no C(13) C(14) 1.353(9) no C(14) C(15) 1.418(8) no C(15) C(16) 1.457(7) no C(16) C(17) 1.410(7) no C(17) C(18) 1.397(10) no C(18) C(19) 1.326(10) no C(19) C(20) 1.401(9) no C(21) C(22) 1.400(11) no C(22) C(23) 1.361(11) no C(23) C(24) 1.394(9) no C(24) C(25) 1.399(9) no C(25) C(26) 1.427(8) no C(26) C(27) 1.380(9) no C(27) C(28) 1.452(10) no C(28) C(29) 1.345(14) no C(29) C(30) 1.378(10) no C(31) C(32) 1.390(10) no C(32) C(33) 1.378(14) no C(33) C(34) 1.367(10) no C(34) C(35) 1.403(9) no C(35) C(36) 1.458(9) no C(36) C(37) 1.412(9) no C(37) C(38) 1.382(9) no C(38) C(39) 1.408(11) no C(39) C(40) 1.352(11) no C(41) C(42) 1.327(10) no C(42) C(43) 1.400(11) no C(43) C(44) 1.379(10) no C(44) C(45) 1.363(7) no C(45) C(46) 1.468(7) no C(46) C(47) 1.373(7) no C(47) C(48) 1.357(9) no C(48) C(49) 1.412(9) no C(49) C(50) 1.376(7) no C(51) C(52) 1.343(12) no C(52) C(53) 1.388(13) no C(53) C(54) 1.378(10) no C(54) C(55) 1.372(11) no C(55) C(56) 1.494(8) no C(56) C(57) 1.409(9) no C(57) C(58) 1.343(10) no C(58) C(59) 1.395(12) no C(59) C(60) 1.383(10) no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(1) O(5) 3.129(5) . no Cl(1) O(7) 3.136(5) . no Cl(1) O(8) 3.128(8) . no O(1) N(13) 2.793(7) . no O(1) N(13) 2.793(7) 2_655 no O(2) N(16) 2.805(7) 3_455 no O(2) N(16) 2.805(7) 4_556 no O(3) O(9) 2.720(10) . no O(3) O(5) 2.842(9) 3_455 no O(3) N(15) 2.948(7) . no O(4) O(9) 2.847(12) . no O(4) N(18) 3.261(13) 3_455 no O(5) N(18) 2.895(9) . no O(6) O(9) 2.729(13) 3 no O(6) N(17) 2.877(9) . no O(6) O(7) 2.980(8) . no O(7) N(14) 2.849(7) 3 no O(8) N(15) 3.233(13) 3_545 no O(1) C(24) 3.346(9) 3 yes O(1) C(24) 3.346(9) 4 yes O(2) C(54) 3.428(10) . yes O(2) C(54) 3.428(10) 2_556 yes O(2) C(57) 3.577(12) . yes O(2) C(57) 3.577(12) 2_556 yes O(3) C(10) 3.395(8) . yes O(3) C(9) 3.469(10) . yes O(3) C(22) 3.484(9) 4 yes O(4) C(2) 3.360(9) 2 yes O(4) C(59) 3.425(10) 2_556 yes O(4) C(58) 3.541(10) 2_556 yes O(4) C(29) 3.579(12) . yes O(5) C(52) 3.296(9) 3_545 yes O(5) C(9) 3.358(8) 3_545 yes O(5) C(39) 3.387(9) 2_656 yes O(5) C(40) 3.464(8) 2_656 yes O(6) C(42) 3.441(10) 3 yes O(6) C(19) 3.597(10) 3 yes O(6) C(41) 3.590(9) 3 yes O(7) C(42) 3.351(8) 3 yes O(7) C(12) 3.402(8) 2_655 yes O(7) C(19) 3.417(9) 3 yes O(7) C(49) 3.471(8) 2_656 yes O(8) C(32) 3.332(10) 1_655 yes O(8) C(33) 3.509(11) 1_655 yes O(8) C(28) 3.506(11) 1_655 yes O(8) C(29) 3.520(11) 1_655 yes O(9) C(51) 3.508(12) . yes O(9) C(31) 3.589(12) . yes