phw1120

Table 1 Crystal data and structure refinement for phw1120
Identification code phw1120
Empirical formula C13H44.53804Cl1.46196O10.53804Ru2S6
Formula weight 815.96
Temperature/K 110.00(10)
Crystal system monoclinic
Space group P21/n
a/Å 15.5134(6)
b/Å 10.8600(4)
c/Å 18.0560(12)
α/° 90.00
β/° 106.470(6)
γ/° 90.00
Volume/Å3 2917.2(3)
Z 4
ρcalcmg/mm3 1.858
m/mm‑1 1.643
F(000) 1663.0
Crystal size/mm3 0.2844 × 0.1058 × 0.0886
2Θ range for data collection 6.02 to 60.3°
Index ranges -20 ≤ h ≤ 21, -14 ≤ k ≤ 14, -24 ≤ l ≤ 25
Reflections collected 21935
Independent reflections 7625[R(int) = 0.0379]
Data/restraints/parameters 7625/0/355
Goodness-of-fit on F2 1.181
Final R indexes [I>=2σ (I)] R1 = 0.0420, wR2 = 0.0704
Final R indexes [all data] R1 = 0.0593, wR2 = 0.0767
Largest diff. peak/hole / e Å-3 0.83/-0.90

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for phw1120. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
C19943(3)10928(4)949(3)25.4(10)
C28157(3)10958(4)831(2)23.6(9)
C37389(3)7705(4)1272(3)29.4(10)
C47935(3)7566(4)2833(3)26.8(10)
C59317(3)10185(4)3666(2)19.7(8)
C610797(3)10737(4)3224(2)19.6(8)
C711473(3)4900(4)844(2)23.7(9)
C812002(3)7284(4)1062(3)24.5(9)
C912529(3)7496(4)3301(2)20.3(8)
C1011902(3)5409(4)3742(2)18.4(8)
C119609(3)4527(4)2881(2)20.1(8)
C129240(3)4290(4)1340(2)21.4(9)
Cl110901(13)8700(20)1944(14)21(2)
Cl29990(8)7345(10)3077(6)20.1(19)
O19339.5(18)7155(2)1401.9(16)11.9(5)
O210727(11)8526(16)1935(12)21(2)
O39927(7)7325(9)2816(3)16.6(17)
O48856(2)9149(3)253.7(15)21.8(6)
O57485.7(18)9673(3)2125.5(17)22.4(6)
O69223.1(18)11609(2)2490.0(15)17.4(6)
O710347.9(19)6706(3)299.6(15)20.0(6)
O812594.3(18)5432(3)2584.7(17)21.7(6)
O910821.1(18)3682(2)2254.9(16)18.4(6)
Ru19424.18(19)8768.1(3)2039.87(16)9.92(7)
Ru210600.24(19)6612.2(3)2071.53(17)10.48(7)
S19056.9(7)9904.1(9)963.1(5)15.81(19)
S28016.7(6)8568.4(8)2079.7(6)14.70(19)
S39638.2(6)10428.0(8)2812.4(5)12.13(18)
S411046.2(6)6350.6(9)1011.8(5)14.86(19)
S511955.1(6)6152.2(9)2881.7(5)13.41(18)
S610153.7(6)4682.8(8)2144.1(5)12.64(18)
C139352(6)6421(7)4966(4)83(3)
O109446(4)7689(5)4991(3)86.8(17)
Cl3A11082.1(13)8083.3(17)4515.3(9)30.6(5)
Cl3B12012(9)11053(11)5305(7)37(2)
O11A12062(7)10571(7)5242(6)31.4(19)
O11B11401(14)8412(19)4626(11)30.6(5)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for phw1120. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+...+2hka×b×U12]
AtomU11U22U33U23U13U12
C134(2)20(2)28(2)1.4(17)18(2)-8.0(19)
C228(2)21(2)19(2)6.7(16)3.3(17)8.2(18)
C317(2)34(3)37(3)-13(2)6.0(19)-9(2)
C424(2)25(2)38(3)6.5(19)18(2)-2.7(19)
C522(2)20(2)21(2)-1.0(16)11.7(17)0.5(17)
C612.7(18)21(2)25(2)-4.5(16)4.1(16)-3.3(16)
C733(2)18(2)25(2)3.1(17)15.5(19)14.8(19)
C819(2)27(2)31(2)8.7(18)13.7(18)0.1(18)
C914.5(19)18.6(19)27(2)-1.8(17)4.2(16)-6.2(17)
C1015.0(18)18.4(19)21(2)4.6(16)4.1(15)0.3(16)
C1118(2)19(2)26(2)0.5(16)11.9(17)-2.9(17)
C1223(2)16.5(19)21(2)-3.8(16)0.4(17)-7.0(17)
Cl119(6)18(5)25.3(14)-1(3)7(4)4(4)
Cl223(4)9(3)30(5)-7(4)10(5)-2(2)
O113.8(13)8.1(12)13.9(13)-0.3(10)4.2(11)0.5(10)
O219(6)18(5)25.3(14)-1(3)7(4)4(4)
O317(3)20(3)12(3)-7(3)3(3)-1.2(18)
O431.0(16)19.4(14)15.4(14)-1.4(11)7.5(12)2.2(13)
O513.6(13)17.5(14)39.2(18)-1.5(13)12.3(12)2.8(12)
O619.4(14)9.9(12)22.7(14)0.7(11)5.7(11)2.3(11)
O722.3(14)22.6(15)15.1(13)4.3(11)5.1(11)7.3(13)
O814.9(14)24.2(15)27.5(16)-3.0(12)8.2(12)2.0(12)
O919.3(14)11.0(13)28.1(15)3.4(11)12.0(12)2.7(11)
Ru19.14(13)7.76(13)13.82(14)0.31(11)4.81(10)0.12(11)
Ru29.68(13)8.35(13)14.36(14)0.18(11)4.98(10)0.37(11)
S119.8(5)13.0(4)16.0(4)1.8(3)7.2(4)1.3(4)
S211.0(4)13.2(4)21.3(5)-1.2(4)6.8(4)-1.3(4)
S311.6(4)9.2(4)16.5(4)-1.0(3)5.4(3)-0.3(3)
S416.8(4)13.3(4)16.3(4)3.2(3)7.7(4)4.5(4)
S510.5(4)12.6(4)18.2(4)0.0(3)5.6(3)-0.5(4)
S612.9(4)8.9(4)16.9(4)0.1(3)5.5(3)-0.8(4)
C1395(6)64(5)72(5)26(4)-4(4)-6(5)
O10136(5)60(3)73(4)-13(3)44(4)-8(3)
Cl3A30.4(10)37.2(11)21.4(8)-0.5(6)2.5(7)11.6(7)
Cl3B28(3)64(7)23(3)-6(5)14(3)-8(5)
O11A25(3)46(5)25(3)-10(4)12(2)-4(4)
O11B30.4(10)37.2(11)21.4(8)-0.5(6)2.5(7)11.6(7)

 

Table 4 Bond Lengths for phw1120.
AtomAtomLength/Å AtomAtomLength/Å
C1S11.773(4) O2Ru12.099(16)
C2S11.769(4) O2Ru22.108(17)
C3S21.775(4) O3Ru12.100(9)
C4S21.774(4) O3Ru22.072(9)
C5S31.770(4) O4S11.478(3)
C6S31.772(4) O5S21.471(3)
C7S41.768(4) O6S31.479(3)
C8S41.777(4) O7S41.479(3)
C9S51.765(4) O8S51.478(3)
C10S51.773(4) O9S61.475(3)
C11S61.775(4) Ru1Ru22.9588(4)
C12S61.769(4) Ru1S12.2356(10)
Cl1Ru12.35(2) Ru1S22.2155(10)
Cl1Ru22.34(2) Ru1S32.2456(9)
Cl2Ru12.394(10) Ru2S42.2297(10)
Cl2Ru22.407(11) Ru2S52.2503(10)
O1Ru12.080(3) Ru2S62.2223(9)
O1Ru22.072(3) C13O101.384(8)

 

Table 5 Bond Angles for phw1120.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
Ru2Cl1Ru178.2(6) O3Ru2Cl181.5(6)
Ru1Cl2Ru276.1(3) O3Ru2Cl27.8(4)
Ru2O1Ru190.89(10) O3Ru2O172.9(2)
Ru1O2Ru289.4(5) O3Ru2O277.8(6)
Ru2O3Ru190.3(3) O3Ru2Ru145.2(2)
Cl1Ru1Cl283.6(6) O3Ru2S4160.1(2)
Cl1Ru1Ru250.8(5) O3Ru2S5102.2(2)
Cl2Ru1Ru252.2(3) O3Ru2S695.2(3)
O1Ru1Cl181.0(5) S4Ru2Cl185.4(6)
O1Ru1Cl280.8(2) S4Ru2Cl2166.6(3)
O1Ru1O275.9(5) S4Ru2Ru1115.08(3)
O1Ru1O372.2(2) S4Ru2S594.00(4)
O1Ru1Ru244.45(7) S5Ru2Cl196.0(5)
O1Ru1S191.29(8) S5Ru2Cl294.4(3)
O1Ru1S291.57(8) S5Ru2Ru1130.20(3)
O1Ru1S3174.26(8) S6Ru2Cl1173.6(5)
O2Ru1Cl15.6(10) S6Ru2Cl294.1(3)
O2Ru1Cl280.8(6) S6Ru2Ru1123.12(3)
O2Ru1O377.4(6) S6Ru2S496.21(4)
O2Ru1Ru245.4(5) S6Ru2S590.10(3)
O2Ru1S190.3(5) C1S1Ru1110.54(15)
O2Ru1S2166.8(5) C2S1C1100.2(2)
O2Ru1S3100.4(5) C2S1Ru1118.10(14)
O3Ru1Cl180.9(6) O4S1C1108.02(19)
O3Ru1Cl28.8(4) O4S1C2106.15(19)
O3Ru1Ru244.4(2) O4S1Ru1112.74(12)
O3Ru1S1161.3(2) C3S2Ru1109.96(15)
O3Ru1S295.1(3) C4S2C399.4(2)
O3Ru1S3102.9(2) C4S2Ru1111.74(15)
S1Ru1Cl188.0(6) O5S2C3107.0(2)
S1Ru1Cl2169.3(3) O5S2C4107.1(2)
S1Ru1Ru2117.21(3) O5S2Ru1119.65(12)
S1Ru1S393.07(4) C5S3C699.5(2)
S2Ru1Cl1172.3(5) C5S3Ru1113.14(14)
S2Ru1Cl293.3(3) C6S3Ru1111.51(14)
S2Ru1Ru2122.00(3) O6S3C5105.86(18)
S2Ru1S194.11(4) O6S3C6106.11(18)
S2Ru1S391.83(4) O6S3Ru1118.73(11)
S3Ru1Cl195.4(5) C7S4C899.7(2)
S3Ru1Cl294.3(2) C7S4Ru2118.86(14)
S3Ru1Ru2129.90(3) C8S4Ru2109.95(15)
Cl1Ru2Cl283.4(6) O7S4C7107.57(19)
Cl1Ru2Ru150.9(5) O7S4C8106.86(18)
Cl2Ru2Ru151.8(3) O7S4Ru2112.58(12)
O1Ru2Cl181.3(5) C9S5C1098.25(19)
O1Ru2Cl280.7(3) C9S5Ru2111.10(14)
O1Ru2O275.8(5) C10S5Ru2113.81(13)
O1Ru2Ru144.66(7) O8S5C9106.54(18)
O1Ru2S490.38(8) O8S5C10106.25(18)
O1Ru2S5174.62(8) O8S5Ru2118.73(12)
O1Ru2S692.54(8) C11S6Ru2110.90(14)
O2Ru2Cl15.9(9) C12S6C1198.7(2)
O2Ru2Cl280.3(6) C12S6Ru2111.69(14)
O2Ru2Ru145.2(5) O9S6C11107.03(18)
O2Ru2S487.9(5) O9S6C12107.58(18)
O2Ru2S5101.2(5) O9S6Ru2118.94(12)
O2Ru2S6167.7(4)     

 

Table 6 Hydrogen Bonds for phw1120.
DHAd(D-H)/Åd(H-A)/Åd(D-A)/ÅD-H-A/°
O1H1O40.73(6)2.41(6)2.944(4)131(6)
O1H1O70.73(6)2.37(6)2.900(4)132(6)
O10H10Cl3A0.842.112.932(6)166.8
O11AH11FO1010.872.082.944(11)174.1
O11AH11GO11B0.871.822.67(2)164.7
O11BH11DO11A0.871.822.67(2)167.0

12-X,2-Y,1-Z

 

Table 7 Torsion Angles for phw1120.
ABCDAngle/˚
Cl1Ru1Ru2Cl2116.8(8)
Cl1Ru1Ru2O1-122.9(8)
Cl1Ru1Ru2O2-1.9(15)
Cl1Ru1Ru2O3122.5(9)
Cl1Ru1Ru2S4-60.5(8)
Cl1Ru1Ru2S559.3(8)
Cl1Ru1Ru2S6-177.1(8)
Cl1Ru1S1C1-37.0(6)
Cl1Ru1S1C2-151.6(6)
Cl1Ru1S1O484.0(6)
Cl1Ru1S2C3-41(4)
Cl1Ru1S2C469(4)
Cl1Ru1S2O5-165(4)
Cl1Ru1S3C5-126.5(6)
Cl1Ru1S3C6-15.3(6)
Cl1Ru1S3O6108.5(6)
Cl1Ru2S4C7154.9(6)
Cl1Ru2S4C841.0(5)
Cl1Ru2S4O7-78.0(5)
Cl1Ru2S5C917.0(6)
Cl1Ru2S5C10126.8(6)
Cl1Ru2S5O8-107.0(6)
Cl1Ru2S6C11-68(5)
Cl1Ru2S6C1241(5)
Cl1Ru2S6O9167(5)
Cl2Ru1Ru2Cl1-116.8(8)
Cl2Ru1Ru2O1120.3(4)
Cl2Ru1Ru2O2-118.8(9)
Cl2Ru1Ru2O35.7(7)
Cl2Ru1Ru2S4-177.3(3)
Cl2Ru1Ru2S5-57.6(3)
Cl2Ru1Ru2S666.1(3)
Cl2Ru1S1C1-75.7(15)
Cl2Ru1S1C2169.8(15)
Cl2Ru1S1O445.3(15)
Cl2Ru1S2C3-107.1(3)
Cl2Ru1S2C42.3(3)
Cl2Ru1S2O5128.6(3)
Cl2Ru1S3C5-42.5(3)
Cl2Ru1S3C668.7(3)
Cl2Ru1S3O6-167.5(3)
Cl2Ru2S4C7-171.6(12)
Cl2Ru2S4C874.4(12)
Cl2Ru2S4O7-44.6(12)
Cl2Ru2S5C9-66.8(3)
Cl2Ru2S5C1043.0(3)
Cl2Ru2S5O8169.2(3)
Cl2Ru2S6C11-1.6(3)
Cl2Ru2S6C12107.4(3)
Cl2Ru2S6O9-126.4(3)
O1Ru1Ru2Cl1122.9(8)
O1Ru1Ru2Cl2-120.3(4)
O1Ru1Ru2O2120.9(8)
O1Ru1Ru2O3-114.6(4)
O1Ru1Ru2S462.41(11)
O1Ru1Ru2S5-177.84(12)
O1Ru1Ru2S6-54.21(11)
O1Ru1S1C1-118.02(17)
O1Ru1S1C2127.45(19)
O1Ru1S1O42.99(16)
O1Ru1S2C3-26.17(19)
O1Ru1S2C483.26(19)
O1Ru1S2O5-150.49(17)
O1Ru1S3C5-75.5(8)
O1Ru1S3C635.8(9)
O1Ru1S3O6159.6(8)
O1Ru2S4C7-123.88(19)
O1Ru2S4C8122.18(17)
O1Ru2S4O73.17(15)
O1Ru2S5C9-41.5(9)
O1Ru2S5C1068.3(9)
O1Ru2S5O8-165.5(9)
O1Ru2S6C11-82.48(17)
O1Ru2S6C1226.54(18)
O1Ru2S6O9152.80(15)
O2Ru1Ru2Cl11.9(15)
O2Ru1Ru2Cl2118.8(9)
O2Ru1Ru2O1-120.9(8)
O2Ru1Ru2O3124.5(9)
O2Ru1Ru2S4-58.5(8)
O2Ru1Ru2S561.2(8)
O2Ru1Ru2S6-175.2(8)
O2Ru1S1C1-42.2(5)
O2Ru1S1C2-156.7(5)
O2Ru1S1O478.9(5)
O2Ru1S2C3-44(2)
O2Ru1S2C465(2)
O2Ru1S2O5-168(2)
O2Ru1S3C5-124.0(6)
O2Ru1S3C6-12.8(6)
O2Ru1S3O6111.0(6)
O2Ru2S4C7160.3(5)
O2Ru2S4C846.4(5)
O2Ru2S4O7-72.6(5)
O2Ru2S5C914.2(6)
O2Ru2S5C10124.0(6)
O2Ru2S5O8-109.8(6)
O2Ru2S6C11-64(3)
O2Ru2S6C1245(3)
O2Ru2S6O9171(3)
O3Ru1Ru2Cl1-122.5(9)
O3Ru1Ru2Cl2-5.7(7)
O3Ru1Ru2O1114.6(4)
O3Ru1Ru2O2-124.5(9)
O3Ru1Ru2S4177.0(4)
O3Ru1Ru2S5-63.3(4)
O3Ru1Ru2S660.4(4)
O3Ru1S1C1-90.4(9)
O3Ru1S1C2155.0(9)
O3Ru1S1O430.6(9)
O3Ru1S2C3-98.4(3)
O3Ru1S2C411.0(3)
O3Ru1S2O5137.2(2)
O3Ru1S3C5-44.7(3)
O3Ru1S3C666.5(3)
O3Ru1S3O6-169.7(3)
O3Ru2S4C7-156.1(8)
O3Ru2S4C889.9(8)
O3Ru2S4O7-29.1(8)
O3Ru2S5C9-65.5(3)
O3Ru2S5C1044.2(3)
O3Ru2S5O8170.4(3)
O3Ru2S6C11-9.4(3)
O3Ru2S6C1299.6(3)
O3Ru2S6O9-134.1(3)
Ru1Cl1Ru2Cl2-44.9(5)
Ru1Cl1Ru2O136.7(4)
Ru1Cl1Ru2O213(11)
Ru1Cl1Ru2O3-37.2(5)
Ru1Cl1Ru2S4127.8(5)
Ru1Cl1Ru2S5-138.7(4)
Ru1Cl1Ru2S622(6)
Ru1Cl2Ru2Cl144.2(6)
Ru1Cl2Ru2O1-38.0(2)
Ru1Cl2Ru2O239.1(5)
Ru1Cl2Ru2O3-31(4)
Ru1Cl2Ru2S410.6(14)
Ru1Cl2Ru2S5139.7(2)
Ru1Cl2Ru2S6-129.9(2)
Ru1O1Ru2Cl1-41.3(6)
Ru1O1Ru2Cl243.4(3)
Ru1O1Ru2O2-38.9(6)
Ru1O1Ru2O342.5(3)
Ru1O1Ru2S4-126.61(8)
Ru1O1Ru2S517.8(9)
Ru1O1Ru2S6137.16(8)
Ru1O2Ru2Cl1-165(12)
Ru1O2Ru2Cl2-44.3(6)
Ru1O2Ru2O138.4(4)
Ru1O2Ru2O3-36.8(5)
Ru1O2Ru2S4129.4(6)
Ru1O2Ru2S5-137.0(5)
Ru1O2Ru2S619(3)
Ru1O3Ru2Cl141.4(6)
Ru1O3Ru2Cl2145(4)
Ru1O3Ru2O1-42.0(2)
Ru1O3Ru2O236.7(5)
Ru1O3Ru2S4-8.0(10)
Ru1O3Ru2S5135.7(2)
Ru1O3Ru2S6-133.0(3)
Ru1Ru2S4C7-162.41(18)
Ru1Ru2S4C883.65(15)
Ru1Ru2S4O7-35.36(14)
Ru1Ru2S5C9-25.13(16)
Ru1Ru2S5C1084.65(15)
Ru1Ru2S5O8-149.15(14)
Ru1Ru2S6C11-47.68(15)
Ru1Ru2S6C1261.34(16)
Ru1Ru2S6O9-172.40(13)
Ru2Cl1Ru1Cl245.2(5)
Ru2Cl1Ru1O1-36.5(4)
Ru2Cl1Ru1O2-14(11)
Ru2Cl1Ru1O336.7(5)
Ru2Cl1Ru1S1-128.2(5)
Ru2Cl1Ru1S2-22(5)
Ru2Cl1Ru1S3138.9(4)
Ru2Cl2Ru1Cl1-44.1(6)
Ru2Cl2Ru1O137.77(19)
Ru2Cl2Ru1O2-39.2(5)
Ru2Cl2Ru1O327(3)
Ru2Cl2Ru1S1-5.2(16)
Ru2Cl2Ru1S2128.8(2)
Ru2Cl2Ru1S3-139.1(2)
Ru2O1Ru1Cl141.2(6)
Ru2O1Ru1Cl2-43.7(3)
Ru2O1Ru1O239.1(6)
Ru2O1Ru1O3-42.0(3)
Ru2O1Ru1S1129.05(8)
Ru2O1Ru1S2-136.80(8)
Ru2O1Ru1S3-10.4(9)
Ru2O2Ru1Cl1164(12)
Ru2O2Ru1Cl244.5(5)
Ru2O2Ru1O1-38.3(4)
Ru2O2Ru1O336.3(5)
Ru2O2Ru1S1-129.5(5)
Ru2O2Ru1S2-20(3)
Ru2O2Ru1S3137.3(5)
Ru2O3Ru1Cl1-41.5(6)
Ru2O3Ru1Cl2-149(4)
Ru2O3Ru1O142.0(2)
Ru2O3Ru1O2-37.0(6)
Ru2O3Ru1S112.9(11)
Ru2O3Ru1S2132.0(3)
Ru2O3Ru1S3-134.9(2)
Ru2Ru1S1C1-80.32(16)
Ru2Ru1S1C2165.15(17)
Ru2Ru1S1O440.69(14)
Ru2Ru1S2C3-60.59(18)
Ru2Ru1S2C448.83(17)
Ru2Ru1S2O5175.09(14)
Ru2Ru1S3C5-84.94(15)
Ru2Ru1S3C626.28(16)
Ru2Ru1S3O6150.08(13)
S1Ru1Ru2Cl162.1(8)
S1Ru1Ru2Cl2178.9(3)
S1Ru1Ru2O1-60.80(11)
S1Ru1Ru2O260.1(8)
S1Ru1Ru2O3-175.4(4)
S1Ru1Ru2S41.61(4)
S1Ru1Ru2S5121.36(5)
S1Ru1Ru2S6-115.01(4)
S1Ru1S2C365.24(18)
S1Ru1S2C4174.67(17)
S1Ru1S2O5-59.08(15)
S1Ru1S3C5145.15(15)
S1Ru1S3C6-103.63(16)
S1Ru1S3O620.17(13)
S2Ru1Ru2Cl1176.7(8)
S2Ru1Ru2Cl2-66.5(3)
S2Ru1Ru2O153.80(11)
S2Ru1Ru2O2174.7(8)
S2Ru1Ru2O3-60.8(4)
S2Ru1Ru2S4116.21(4)
S2Ru1Ru2S5-124.04(5)
S2Ru1Ru2S6-0.41(5)
S2Ru1S1C1150.31(16)
S2Ru1S1C235.78(17)
S2Ru1S1O4-88.68(14)
S2Ru1S3C550.93(15)
S2Ru1S3C6162.15(15)
S2Ru1S3O6-74.05(13)
S3Ru1Ru2Cl1-58.5(8)
S3Ru1Ru2Cl258.4(3)
S3Ru1Ru2O1178.65(12)
S3Ru1Ru2O2-60.4(8)
S3Ru1Ru2O364.1(4)
S3Ru1Ru2S4-118.94(4)
S3Ru1Ru2S50.81(5)
S3Ru1Ru2S6124.45(4)
S3Ru1S1C158.25(16)
S3Ru1S1C2-56.28(17)
S3Ru1S1O4179.26(14)
S3Ru1S2C3158.45(18)
S3Ru1S2C4-92.12(17)
S3Ru1S2O534.13(15)
S4Ru2S5C9102.85(16)
S4Ru2S5C10-147.37(15)
S4Ru2S5O8-21.17(14)
S4Ru2S6C11-173.14(15)
S4Ru2S6C12-64.12(16)
S4Ru2S6O962.14(14)
S5Ru2S4C759.25(18)
S5Ru2S4C8-54.68(15)
S5Ru2S4O7-173.70(13)
S5Ru2S6C1192.83(15)
S5Ru2S6C12-158.15(16)
S5Ru2S6O9-31.89(14)
S6Ru2S4C7-31.28(18)
S6Ru2S4C8-145.21(15)
S6Ru2S4O795.77(13)
S6Ru2S5C9-160.92(16)
S6Ru2S5C10-51.14(15)
S6Ru2S5O875.07(14)

 

Table 8 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for phw1120.
AtomxyzU(eq)
H1A1002811519137438
H1B97911137145638
H1C1049810459101038
H2A75901050474135
H2B81331148538535
H2C824811469129535
H3A7378814479544
H3B67737597130244
H3C76696896127244
H4A82936825282840
H4B73057335275640
H4C81617986333140
H5A866310087353530
H5B950010894401130
H5C96099440392630
H6A1108710022352429
H6B1086711456356429
H6C1107810904281229
H7A119404639130835
H7B11732496241035
H7C10985429472335
H8A118408153107937
H8B12210713660537
H8C124837077152837
H9A126528012289731
H9B130987268367731
H9C121577956356331
H10A115135882398028
H10B125075357410228
H10C116574578362028
H11A99934871336430
H11B94993653295530
H11C90364970273130
H12A87904948124532
H12B89693519144732
H12C9455418588432
H19370(40)7330(60)1020(40)60(20)
H211230(50)8910(70)2290(40)40(20)
H310290(50)7670(70)3260(40)40(30)
H13A910561554428124
H13B894461735265124
H13C994060365186124
H10994078804917130
H11F1163511105520747
H11G118309843512247
H11D115369161478946
H11E116798228428546

[RSC Journal Format]

Experimental

Single crystals of C13H44.53804Cl1.46196O10.53804Ru2S6 [phw1120] were []. A suitable crystal was selected and [] on a Oxford Diffraction SuperNova diffractometer. The crystal was kept at 110.00(10) K during data collection. Using Olex2 [1], the structure was solved with the XS [2] structure solution program using Direct Methods and refined with the XL [3] refinement package using Least Squares minimisation.

  1. O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341.
  2. XS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122
  3. XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122

Crystal structure determination of [phw1120]

Crystal Data. C13H44.53804Cl1.46196O10.53804Ru2S6, =815.96, monoclinic, a = 15.5134(6) Å, b = 10.8600(4) Å, c = 18.0560(12) Å, β = 106.470(6)°, = 2917.2(3) Å3, T = 110.00(10), space group P21/n (no. 14), Z = 4, μ(Mo Kα) = 1.643, 21935 reflections measured, 7625 unique (Rint = 0.0379) which were used in all calculations. The final wR2 was 0.0767 (all data) and R1 was 0.0420 (>2sigma(I)).

This report has been created with Olex2, compiled on 2011.11.01 svn.r2039. Please let us know if there are any errors or if you would like to have additional featrues.