#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005064.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_2005064 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1394 _journal_page_last 1399 _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 ; _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 _symmetry_cell_setting 'monoclinic' _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _[local]_cod_cif_authors_sg_H-M 'C 2' 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 ' _cell_length_a 22.201(5) _cell_length_b 13.667(3) _cell_length_c 22.087(4) _cell_angle_alpha 90 _cell_angle_beta 90.43(2) _cell_angle_gamma 90 _cell_volume 6701(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.520 _exptl_crystal_density_meas 1.52 _cell_measurement_temperature 296 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ru(1) .16489(2) .1860 .00198(2) .02990(10) Ru(2) .16525(2) .13811(3) .50735(2) .02970(10) Co(1) .50009(3) .16039(8) .25011(3) .02660(10) Cl(1) .82898(9) .1565(2) .24000(10) .0668(6) O(1) .5000 .2400(7) .0 .061(2) O(2) .0 .5847(7) .5000 .058(2) O(3) .2582(2) .2960(5) .2320(3) .074(2) O(4) .0648(3) .2888(8) .2480(4) .096(3) O(5) .7331(2) -.0067(4) .2635(2) .0570(10) O(6) .6819(2) .4754(4) .2558(3) .082(2) O(7) .8027(2) .3817(4) .2465(2) .0540(10) O(8) .9400(3) .0178(7) .2562(4) .097(3) O(9) .1694(3) .1729(8) .2689(5) .121(3) N(1) .1026(2) .2601(4) -.0520(2) .0360(10) N(2) .1574(2) .3189(4) .0469(2) .0360(10) N(3) .2377(2) .2344(4) -.0470(2) .0320(10) N(4) .2361(2) .1336(5) .0544(2) .0340(10) N(5) .1558(2) .0551(4) -.0437(2) .0380(10) N(6) .1018(2) .1152(4) .0547(2) .0310(10) N(7) .1035(2) .0695(4) .4521(2) .0360(10) N(8) .1557(2) .0084(4) .5513(2) .0350(10) N(9) .2374(2) .0858(4) .4580(2) .0390(10) N(10) .2364(2) .1870(4) .5598(2) .0330(10) N(11) .1589(2) .2693(4) .4619(2) .0330(10) N(12) .1013(2) .2127(5) .5592(2) .0420(10) N(13) .5002(3) .1480(6) .1129(2) .054(2) N(14) .4097(3) -.0040(7) .2547(3) .066(2) N(15) .3907(3) .2963(7) .2420(3) .063(2) N(16) .5003(2) .1811(6) .3879(2) .0490(10) N(17) .5859(3) .3353(5) .2429(3) .054(2) N(18) .6037(4) .0183(7) .2579(3) .073(2) C(1) .0820(3) .2286(6) -0.1066(3) .045(2) C(2) .0466(3) .2883(7) -0.1441(3) .050(2) C(3) .0325(3) .3799(6) -0.1272(3) .046(2) C(4) .0544(2) .4134(6) -.0714(3) .050(2) C(5) .0894(3) .3517(5) -.0353(3) .0360(10) C(6) .1155(2) .3843(5) .0233(2) .037(2) C(7) .1025(3) .4691(6) .0521(3) .046(2) C(8) .1299(4) .4882(7) .1071(4) .059(2) C(9) .1691(3) .4280(8) .1314(4) .064(3) C(10) .1845(3) .3421(6) .0998(3) .046(2) C(11) .2365(3) .2837(6) -.0997(3) .050(2) C(12) .2895(3) .3019(7) -0.1330(3) .055(2) C(13) .3442(3) .2769(7) -0.1098(3) .053(2) C(14) .3458(3) .2326(6) -.0550(3) .046(2) C(15) .2919(2) .2089(5) -.0242(2) .0350(10) C(16) .2901(2) .1597(5) .0343(2) .0330(10) C(17) .3430(3) .1384(7) .0675(3) .047(2) C(18) .3371(3) .0886(8) .1224(3) .056(2) C(19) .2829(3) .0620(7) .1410(3) .056(2) C(20) .2310(3) .0864(7) .1077(3) .056(2) C(21) .1834(3) .0320(6) -.0967(3) .046(2) C(22) .1686(3) -.0529(6) -0.1290(3) .052(2) C(23) .1281(3) -0.1162(5) -0.1046(3) .052(2) C(24) .1003(3) -.0963(5) -.0496(3) .045(2) C(25) .1145(3) -.0093(5) -.0193(3) .038(2) C(26) .0884(3) .0225(6) .0362(3) .040(2) C(27) .0553(3) -.0406(6) .0716(3) .046(2) C(28) .0320(3) -.0043(8) .1286(4) .062(3) C(29) .0452(3) .0877(7) .1459(3) .053(2) C(30) .0787(3) .1455(7) .1077(3) .048(2) C(31) .0824(3) .1029(6) .3982(3) .051(2) C(32) .0502(3) .0440(7) .3582(3) .055(2) C(33) .0361(3) -.0499(8) .3760(3) .062(2) C(34) .0550(3) -.0845(6) .4310(3) .051(2) C(35) .0895(3) -.0236(6) .4688(3) .040(2) C(36) .1165(3) -.0550(5) .5259(3) .0370(10) C(37) .1009(3) -0.1438(6) .5545(3) .051(2) C(38) .1265(3) -0.1680(6) .6097(3) .052(2) C(39) .1686(3) -0.1016(7) .6343(3) .056(2) C(40) .1803(3) -.0165(6) .6055(3) .047(2) C(41) .2353(3) .0413(7) .4041(3) .056(2) C(42) .2830(4) .0152(8) .3720(3) .066(2) C(43) .3393(3) .0476(8) .3927(3) .058(2) C(44) .3439(3) .0966(6) .4471(3) .047(2) C(45) .2932(2) .1139(5) .4798(2) .0330(10) C(46) .2934(2) .1676(4) .5373(2) .0330(10) C(47) .3443(2) .1916(7) .5698(3) .0420(10) C(48) .3409(3) .2349(7) .6249(3) .050(2) C(49) .2835(3) .2552(7) .6490(3) .051(2) C(50) .2341(2) .2329(5) .6136(3) .0410(10) C(51) .1856(3) .2919(6) .4088(3) .049(2) C(52) .1728(4) .3737(8) .3776(3) .060(2) C(53) .1294(4) .4396(7) .3968(4) .065(2) C(54) .1040(4) .4169(7) .4518(3) .054(2) C(55) .1183(2) .3326(5) .4824(3) .0350(10) C(56) .0883(2) .3034(5) .5400(3) .0350(10) C(57) .0498(3) .3652(7) .5730(3) .054(2) C(58) .0307(3) .3363(6) .6277(3) .047(2) C(59) .0447(3) .2420(7) .6475(3) .055(2) C(60) .0797(2) .1817(7) .6119(3) .044(2) C(61) .5004(2) .1506(5) .1640(2) .0310(10) C(62) .4442(3) .0559(6) .2544(3) .041(2) C(63) .4333(3) .2461(6) .2445(3) .040(2) C(64) .5000(2) .1709(5) .3357(2) .0370(10) C(65) .5531(3) .2698(5) .2465(2) .0360(10) C(66) .5667(3) .0742(5) .2546(3) .042(2) H(1) .0919 .1645 -0.1198 .0509 H(2) .0324 .2639 -0.1818 .0615 H(3) .0084 .4207 -0.1523 .0544 H(4) .0455 .4778 -0.0581 .0594 H(5) .0750 .5145 .0348 .0548 H(6) .1200 .5467 .1280 .0713 H(7) .1869 .4420 .1696 .0715 H(8) .2145 .2998 .1160 .0532 H(9) .1990 .3069 -0.1150 .0622 H(10) .2868 .3319 -0.1718 .0656 H(11) .3802 .2900 -0.1313 .0631 H(12) .3836 .2173 -0.0368 .0550 H(13) .3814 .1574 .0530 .0578 H(14) .3717 .0738 .1462 .0671 H(15) .2791 .0259 .1775 .0685 H(16) .1924 .0697 .1227 .0634 H(17) .2134 .0745 -0.1121 .0549 H(18) .1865 -0.0661 -0.1670 .0600 H(19) .1187 -0.1750 -0.1255 .0645 H(20) .0721 -0.1410 -0.0330 .0539 H(21) .0480 -0.1061 .0591 .0539 H(22) .0076 -0.0448 .1533 .0742 H(23) .0318 .1122 .1837 .0652 H(24) .0860 .2114 .1195 .0548 H(25) .0900 .1690 .3873 .0625 H(26) .0382 .0678 .3195 .0681 H(27) .0130 -0.0907 .3498 .0745 H(28) .0450 -0.1491 .4434 .0592 H(29) .0727 -0.1867 .5358 .0610 H(30) .1163 -0.2269 .6301 .0598 H(31) .1887 -0.1167 .6712 .0681 H(32) .2072 .0283 .6244 .0641 H(33) .1966 .0272 .3875 .0641 H(34) .2790 -0.0236 .3366 .0794 H(35) .3743 .0357 .3693 .0690 H(36) .3820 .1182 .4616 .0581 H(37) .3828 .1774 .5533 .0503 H(38) .3765 .2514 .6469 .0511 H(39) .2791 .2831 .6881 .0609 H(40) .1956 .2513 .6282 .0511 H(41) .2147 .2479 .3929 .0589 H(42) .1941 .3870 .3413 .0547 H(43) .1181 .4958 .3740 .0710 H(44) .0757 .4609 .4690 .0623 H(45) .0375 .4264 .5568 .0661 H(46) .0080 .3793 .6525 .0581 H(47) .0302 .2192 .6853 .0650 H(48) .0885 .1172 .6252 .0527 _cod_database_code 2005064