#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004811.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_2004811 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _journal_page_first 854 _journal_page_last 858 _publ_section_title ; Two `Ruthenium-Blue' Precursors: Tri-\m-chloro-hexakis(dimethylphenylarsine)diruthenium(II) Trifluoromethanesulfonate and Tri-\m-bromo-hexakis(trimethylarsine)diruthenium(II) Trifluoromethanesulfonate ; _chemical_formula_iupac '[Ru2 Cl3 (C8 H11 As1)6] C1 F3 S1 O3' _chemical_formula_moiety 'C49 H66 As6 Cl3 F3 O3 Ru2 ' _chemical_formula_sum 'C49 H66 As6 Cl3 F3 O3 Ru2 S ' _chemical_formula_weight 1550.14 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 14.663(2) _cell_length_b 16.773(3) _cell_length_c 24.441(3) _cell_angle_alpha 90 _cell_angle_beta 97.300(10) _cell_angle_gamma 90 _cell_volume 5962.0(10) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.727 _cell_measurement_temperature 296.0(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ru(1) .81330(10) .61079(9) .76187(6) .0370(5) Ru(2) .67850(10) .69142(9) .65964(6) .0394(5) As(1) .8057(2) .64490(10) .85610(8) .0541(8) As(2) .97640(10) .62730(10) .76901(9) .0482(7) As(3) .8118(2) .47070(10) .77681(9) .0470(7) As(4) .5533(2) .77990(10) .67125(9) .0539(8) As(5) .7435(2) .77690(10) .59683(8) .0515(8) As(6) .58830(10) .61070(10) .59278(8) .0512(7) Cl(1) .7836(3) .7520(3) .7361(2) .045(2) Cl(2) .6457(3) .6068(3) .7377(2) .046(2) Cl(3) .8048(3) .5975(3) .6620(2) .042(2) S(1) .7505(6) .1416(5) .4946(3) .239(6) F(1) .6463(10) .0277(8) .5167(6) .279(11) F(2) .7150(10) .0887(8) .5871(4) .193(8) F(3) .7900(10) .0084(7) .5417(6) .402(13) O(1) .7600(10) .1121(8) .4416(3) .197(10) O(2) .8336(8) .1777(9) .5174(5) .266(13) O(3) .6792(10) .1986(7) .4905(6) .304(13) C(1) .7235(7) .0613(5) .5379(4) .41(3) C(11) .684(2) .664(2) .8747(9) .069(10) C(12) .644(2) .735(2) .8659(10) .090(10) C(13) .558(3) .753(2) .8770(10) .13(2) C(14) .509(3) .694(3) .8990(10) .13(2) C(15) .542(2) .623(2) .9080(10) .100(10) C(16) .633(2) .605(2) .8940(10) .090(10) C(17) .863(2) .7450(10) .8779(8) .085(9) C(18) .857(2) .5810(10) .9173(8) .081(9) C(21) 1.0420(10) .5620(10) .7216(9) .055(8) C(22) 1.0320(10) .5760(10) .6648(10) .059(8) C(23) 1.075(2) .525(2) .6319(9) .080(10) C(24) 1.129(2) .463(2) .6530(10) .090(10) C(25) 1.140(2) .449(2) .7080(10) .090(10) C(26) 1.100(2) .4990(10) .7434(9) .068(9) C(27) 1.0140(10) .7290(10) .7476(9) .077(9) C(28) 1.0570(10) .6140(10) .8388(8) .076(9) C(31) .805(2) .4010(10) .7127(8) .050(7) C(32) .734(2) .348(2) .6981(10) .080(10) C(33) .737(2) .297(2) .6540(10) .110(10) C(34) .805(2) .300(2) .6220(10) .090(10) C(35) .877(2) .3560(10) .6336(9) .077(10) C(36) .8730(10) .4040(10) .6790(9) .057(8) C(37) .910(2) .4180(10) .8232(9) .082(9) C(38) .705(2) .4370(10) .8104(8) .077(9) C(41) .439(2) .7320(10) .6860(10) .067(9) C(42) .435(2) .689(2) .7360(10) .080(10) C(43) .358(2) .649(2) .750(2) .13(2) C(44) .282(2) .650(2) .714(2) .13(2) C(45) .278(2) .696(2) .6640(10) .100(10) C(46) .357(2) .7340(10) .6501(9) .075(9) C(47) .5780(10) .8510(10) .7339(8) .079(9) C(48) .5080(10) .8610(10) .6164(9) .087(10) C(51) .8580(10) .7450(10) .5706(8) .049(8) C(52) .8620(10) .674(2) .5407(8) .064(9) C(53) .939(2) .650(2) .5193(9) .077(10) C(54) 1.014(2) .696(2) .5230(10) .120(10) C(55) 1.012(2) .769(2) .5520(10) .13(2) C(56) .935(2) .791(2) .5772(10) .090(10) C(57) .6760(10) .8050(10) .5264(8) .071(8) C(58) .778(2) .8790(10) .6299(8) .078(9) C(61) .6490(10) .5570(10) .5380(8) .049(8) C(62) .697(2) .486(2) .5507(9) .070(9) C(63) .742(2) .443(2) .5100(10) .100(10) C(64) .734(2) .475(2) .4600(10) .100(10) C(65) .689(2) .544(2) .4449(10) .090(10) C(66) .6440(10) .5830(10) .4848(10) .064(8) C(67) .5300(10) .5220(10) .6241(9) .090(10) C(68) .4820(10) .6500(10) .5442(8) .085(9) H(12) .6774 .7762 .8507 .1054 H(13) .5335 .8047 .8703 .1547 H(14) .4484 .7059 .9069 .1547 H(15) .5074 .5832 .9231 .1241 H(16) .6568 .5528 .8993 .1060 H(17b) .8323 .7871 .8569 .1019 H(17c) .9258 .7440 .8716 .1019 H(17a) .8599 .7541 .9160 .1019 H(18b) .9220 .5819 .9200 .0974 H(18c) .8379 .6012 .9504 .0974 H(18a) .8359 .5274 .9120 .0974 H(22) .9957 .6194 .6492 .0706 H(23) 1.0660 .5331 .5931 .0932 H(24) 1.1593 .4293 .6294 .1140 H(25) 1.1753 .4051 .7228 .1095 H(26) 1.1116 .4911 .7821 .0813 H(27b) .9951 .7365 .7094 .0927 H(27c) 1.0795 .7324 .7545 .0927 H(27a) .9877 .7687 .7681 .0927 H(28b) 1.0451 .5644 .8547 .0912 H(28c) 1.1192 .6167 .8321 .0912 H(28a) 1.0451 .6560 .8633 .0912 H(32) .6832 .3467 .7184 .1016 H(33) .6896 .2586 .6457 .1314 H(34) .8048 .2647 .5912 .1089 H(35) .9258 .3597 .6116 .0927 H(36) .9203 .4426 .6873 .0686 H(37c) .9105 .4360 .8601 .0985 H(37a) .8999 .3621 .8217 .0985 H(37b) .9668 .4303 .8107 .0985 H(38c) .7012 .3801 .8094 .0924 H(38a) .6512 .4589 .7907 .0924 H(38b) .7112 .4542 .8476 .0924 H(42) .4894 .6876 .7622 .1015 H(43) .3595 .6222 .7847 .1556 H(44) .2295 .6199 .7214 .1605 H(45) .2220 .6995 .6398 .1209 H(46) .3551 .7624 .6162 .0897 H(47c) .5220 .8750 .7412 .0943 H(47a) .6198 .8910 .7260 .0943 H(47b) .6035 .8213 .7653 .0943 H(48c) .4538 .8847 .6266 .1039 H(48a) .5538 .9009 .6151 .1039 H(48b) .4949 .8368 .5812 .1039 H(52) .8091 .6416 .5351 .0774 H(53) .9385 .5995 .5013 .0925 H(54) 1.0671 .6799 .5076 .1432 H(55) 1.0641 .8029 .5550 .1540 H(56) .9362 .8388 .5985 .1100 H(57c) .6156 .8220 .5317 .0852 H(57a) .7065 .8473 .5103 .0852 H(57b) .6718 .7601 .5027 .0852 H(58c) .8167 .9067 .6080 .0938 H(58a) .7238 .9103 .6319 .0938 H(58b) .8090 .8717 .6659 .0938 H(62) .6996 .4654 .5870 .0838 H(63) .7758 .3954 .5193 .1185 H(64) .7630 .4481 .4331 .1170 H(65) .6875 .5648 .4086 .1022 H(66) .6087 .6295 .4744 .0775 H(67c) .5039 .4876 .5954 .1074 H(67a) .5745 .4933 .6482 .1074 H(67b) .4832 .5409 .6442 .1074 H(68c) .4585 .6089 .5196 .1021 H(68a) .4353 .6661 .5657 .1021 H(68b) .4994 .6943 .5237 .1021