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 |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
C1 | 9943(3) | 10928(4) | 949(3) | 25.4(10) |
C2 | 8157(3) | 10958(4) | 831(2) | 23.6(9) |
C3 | 7389(3) | 7705(4) | 1272(3) | 29.4(10) |
C4 | 7935(3) | 7566(4) | 2833(3) | 26.8(10) |
C5 | 9317(3) | 10185(4) | 3666(2) | 19.7(8) |
C6 | 10797(3) | 10737(4) | 3224(2) | 19.6(8) |
C7 | 11473(3) | 4900(4) | 844(2) | 23.7(9) |
C8 | 12002(3) | 7284(4) | 1062(3) | 24.5(9) |
C9 | 12529(3) | 7496(4) | 3301(2) | 20.3(8) |
C10 | 11902(3) | 5409(4) | 3742(2) | 18.4(8) |
C11 | 9609(3) | 4527(4) | 2881(2) | 20.1(8) |
C12 | 9240(3) | 4290(4) | 1340(2) | 21.4(9) |
Cl1 | 10901(13) | 8700(20) | 1944(14) | 21(2) |
Cl2 | 9990(8) | 7345(10) | 3077(6) | 20.1(19) |
O1 | 9339.5(18) | 7155(2) | 1401.9(16) | 11.9(5) |
O2 | 10727(11) | 8526(16) | 1935(12) | 21(2) |
O3 | 9927(7) | 7325(9) | 2816(3) | 16.6(17) |
O4 | 8856(2) | 9149(3) | 253.7(15) | 21.8(6) |
O5 | 7485.7(18) | 9673(3) | 2125.5(17) | 22.4(6) |
O6 | 9223.1(18) | 11609(2) | 2490.0(15) | 17.4(6) |
O7 | 10347.9(19) | 6706(3) | 299.6(15) | 20.0(6) |
O8 | 12594.3(18) | 5432(3) | 2584.7(17) | 21.7(6) |
O9 | 10821.1(18) | 3682(2) | 2254.9(16) | 18.4(6) |
Ru1 | 9424.18(19) | 8768.1(3) | 2039.87(16) | 9.92(7) |
Ru2 | 10600.24(19) | 6612.2(3) | 2071.53(17) | 10.48(7) |
S1 | 9056.9(7) | 9904.1(9) | 963.1(5) | 15.81(19) |
S2 | 8016.7(6) | 8568.4(8) | 2079.7(6) | 14.70(19) |
S3 | 9638.2(6) | 10428.0(8) | 2812.4(5) | 12.13(18) |
S4 | 11046.2(6) | 6350.6(9) | 1011.8(5) | 14.86(19) |
S5 | 11955.1(6) | 6152.2(9) | 2881.7(5) | 13.41(18) |
S6 | 10153.7(6) | 4682.8(8) | 2144.1(5) | 12.64(18) |
C13 | 9352(6) | 6421(7) | 4966(4) | 83(3) |
O10 | 9446(4) | 7689(5) | 4991(3) | 86.8(17) |
Cl3A | 11082.1(13) | 8083.3(17) | 4515.3(9) | 30.6(5) |
Cl3B | 12012(9) | 11053(11) | 5305(7) | 37(2) |
O11A | 12062(7) | 10571(7) | 5242(6) | 31.4(19) |
O11B | 11401(14) | 8412(19) | 4626(11) | 30.6(5) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
C1 | 34(2) | 20(2) | 28(2) | 1.4(17) | 18(2) | -8.0(19) |
C2 | 28(2) | 21(2) | 19(2) | 6.7(16) | 3.3(17) | 8.2(18) |
C3 | 17(2) | 34(3) | 37(3) | -13(2) | 6.0(19) | -9(2) |
C4 | 24(2) | 25(2) | 38(3) | 6.5(19) | 18(2) | -2.7(19) |
C5 | 22(2) | 20(2) | 21(2) | -1.0(16) | 11.7(17) | 0.5(17) |
C6 | 12.7(18) | 21(2) | 25(2) | -4.5(16) | 4.1(16) | -3.3(16) |
C7 | 33(2) | 18(2) | 25(2) | 3.1(17) | 15.5(19) | 14.8(19) |
C8 | 19(2) | 27(2) | 31(2) | 8.7(18) | 13.7(18) | 0.1(18) |
C9 | 14.5(19) | 18.6(19) | 27(2) | -1.8(17) | 4.2(16) | -6.2(17) |
C10 | 15.0(18) | 18.4(19) | 21(2) | 4.6(16) | 4.1(15) | 0.3(16) |
C11 | 18(2) | 19(2) | 26(2) | 0.5(16) | 11.9(17) | -2.9(17) |
C12 | 23(2) | 16.5(19) | 21(2) | -3.8(16) | 0.4(17) | -7.0(17) |
Cl1 | 19(6) | 18(5) | 25.3(14) | -1(3) | 7(4) | 4(4) |
Cl2 | 23(4) | 9(3) | 30(5) | -7(4) | 10(5) | -2(2) |
O1 | 13.8(13) | 8.1(12) | 13.9(13) | -0.3(10) | 4.2(11) | 0.5(10) |
O2 | 19(6) | 18(5) | 25.3(14) | -1(3) | 7(4) | 4(4) |
O3 | 17(3) | 20(3) | 12(3) | -7(3) | 3(3) | -1.2(18) |
O4 | 31.0(16) | 19.4(14) | 15.4(14) | -1.4(11) | 7.5(12) | 2.2(13) |
O5 | 13.6(13) | 17.5(14) | 39.2(18) | -1.5(13) | 12.3(12) | 2.8(12) |
O6 | 19.4(14) | 9.9(12) | 22.7(14) | 0.7(11) | 5.7(11) | 2.3(11) |
O7 | 22.3(14) | 22.6(15) | 15.1(13) | 4.3(11) | 5.1(11) | 7.3(13) |
O8 | 14.9(14) | 24.2(15) | 27.5(16) | -3.0(12) | 8.2(12) | 2.0(12) |
O9 | 19.3(14) | 11.0(13) | 28.1(15) | 3.4(11) | 12.0(12) | 2.7(11) |
Ru1 | 9.14(13) | 7.76(13) | 13.82(14) | 0.31(11) | 4.81(10) | 0.12(11) |
Ru2 | 9.68(13) | 8.35(13) | 14.36(14) | 0.18(11) | 4.98(10) | 0.37(11) |
S1 | 19.8(5) | 13.0(4) | 16.0(4) | 1.8(3) | 7.2(4) | 1.3(4) |
S2 | 11.0(4) | 13.2(4) | 21.3(5) | -1.2(4) | 6.8(4) | -1.3(4) |
S3 | 11.6(4) | 9.2(4) | 16.5(4) | -1.0(3) | 5.4(3) | -0.3(3) |
S4 | 16.8(4) | 13.3(4) | 16.3(4) | 3.2(3) | 7.7(4) | 4.5(4) |
S5 | 10.5(4) | 12.6(4) | 18.2(4) | 0.0(3) | 5.6(3) | -0.5(4) |
S6 | 12.9(4) | 8.9(4) | 16.9(4) | 0.1(3) | 5.5(3) | -0.8(4) |
C13 | 95(6) | 64(5) | 72(5) | 26(4) | -4(4) | -6(5) |
O10 | 136(5) | 60(3) | 73(4) | -13(3) | 44(4) | -8(3) |
Cl3A | 30.4(10) | 37.2(11) | 21.4(8) | -0.5(6) | 2.5(7) | 11.6(7) |
Cl3B | 28(3) | 64(7) | 23(3) | -6(5) | 14(3) | -8(5) |
O11A | 25(3) | 46(5) | 25(3) | -10(4) | 12(2) | -4(4) |
O11B | 30.4(10) | 37.2(11) | 21.4(8) | -0.5(6) | 2.5(7) | 11.6(7) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
C1 | S1 | 1.773(4) | O2 | Ru1 | 2.099(16) | |
C2 | S1 | 1.769(4) | O2 | Ru2 | 2.108(17) | |
C3 | S2 | 1.775(4) | O3 | Ru1 | 2.100(9) | |
C4 | S2 | 1.774(4) | O3 | Ru2 | 2.072(9) | |
C5 | S3 | 1.770(4) | O4 | S1 | 1.478(3) | |
C6 | S3 | 1.772(4) | O5 | S2 | 1.471(3) | |
C7 | S4 | 1.768(4) | O6 | S3 | 1.479(3) | |
C8 | S4 | 1.777(4) | O7 | S4 | 1.479(3) | |
C9 | S5 | 1.765(4) | O8 | S5 | 1.478(3) | |
C10 | S5 | 1.773(4) | O9 | S6 | 1.475(3) | |
C11 | S6 | 1.775(4) | Ru1 | Ru2 | 2.9588(4) | |
C12 | S6 | 1.769(4) | Ru1 | S1 | 2.2356(10) | |
Cl1 | Ru1 | 2.35(2) | Ru1 | S2 | 2.2155(10) | |
Cl1 | Ru2 | 2.34(2) | Ru1 | S3 | 2.2456(9) | |
Cl2 | Ru1 | 2.394(10) | Ru2 | S4 | 2.2297(10) | |
Cl2 | Ru2 | 2.407(11) | Ru2 | S5 | 2.2503(10) | |
O1 | Ru1 | 2.080(3) | Ru2 | S6 | 2.2223(9) | |
O1 | Ru2 | 2.072(3) | C13 | O10 | 1.384(8) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
Ru2 | Cl1 | Ru1 | 78.2(6) | O3 | Ru2 | Cl1 | 81.5(6) | |
Ru1 | Cl2 | Ru2 | 76.1(3) | O3 | Ru2 | Cl2 | 7.8(4) | |
Ru2 | O1 | Ru1 | 90.89(10) | O3 | Ru2 | O1 | 72.9(2) | |
Ru1 | O2 | Ru2 | 89.4(5) | O3 | Ru2 | O2 | 77.8(6) | |
Ru2 | O3 | Ru1 | 90.3(3) | O3 | Ru2 | Ru1 | 45.2(2) | |
Cl1 | Ru1 | Cl2 | 83.6(6) | O3 | Ru2 | S4 | 160.1(2) | |
Cl1 | Ru1 | Ru2 | 50.8(5) | O3 | Ru2 | S5 | 102.2(2) | |
Cl2 | Ru1 | Ru2 | 52.2(3) | O3 | Ru2 | S6 | 95.2(3) | |
O1 | Ru1 | Cl1 | 81.0(5) | S4 | Ru2 | Cl1 | 85.4(6) | |
O1 | Ru1 | Cl2 | 80.8(2) | S4 | Ru2 | Cl2 | 166.6(3) | |
O1 | Ru1 | O2 | 75.9(5) | S4 | Ru2 | Ru1 | 115.08(3) | |
O1 | Ru1 | O3 | 72.2(2) | S4 | Ru2 | S5 | 94.00(4) | |
O1 | Ru1 | Ru2 | 44.45(7) | S5 | Ru2 | Cl1 | 96.0(5) | |
O1 | Ru1 | S1 | 91.29(8) | S5 | Ru2 | Cl2 | 94.4(3) | |
O1 | Ru1 | S2 | 91.57(8) | S5 | Ru2 | Ru1 | 130.20(3) | |
O1 | Ru1 | S3 | 174.26(8) | S6 | Ru2 | Cl1 | 173.6(5) | |
O2 | Ru1 | Cl1 | 5.6(10) | S6 | Ru2 | Cl2 | 94.1(3) | |
O2 | Ru1 | Cl2 | 80.8(6) | S6 | Ru2 | Ru1 | 123.12(3) | |
O2 | Ru1 | O3 | 77.4(6) | S6 | Ru2 | S4 | 96.21(4) | |
O2 | Ru1 | Ru2 | 45.4(5) | S6 | Ru2 | S5 | 90.10(3) | |
O2 | Ru1 | S1 | 90.3(5) | C1 | S1 | Ru1 | 110.54(15) | |
O2 | Ru1 | S2 | 166.8(5) | C2 | S1 | C1 | 100.2(2) | |
O2 | Ru1 | S3 | 100.4(5) | C2 | S1 | Ru1 | 118.10(14) | |
O3 | Ru1 | Cl1 | 80.9(6) | O4 | S1 | C1 | 108.02(19) | |
O3 | Ru1 | Cl2 | 8.8(4) | O4 | S1 | C2 | 106.15(19) | |
O3 | Ru1 | Ru2 | 44.4(2) | O4 | S1 | Ru1 | 112.74(12) | |
O3 | Ru1 | S1 | 161.3(2) | C3 | S2 | Ru1 | 109.96(15) | |
O3 | Ru1 | S2 | 95.1(3) | C4 | S2 | C3 | 99.4(2) | |
O3 | Ru1 | S3 | 102.9(2) | C4 | S2 | Ru1 | 111.74(15) | |
S1 | Ru1 | Cl1 | 88.0(6) | O5 | S2 | C3 | 107.0(2) | |
S1 | Ru1 | Cl2 | 169.3(3) | O5 | S2 | C4 | 107.1(2) | |
S1 | Ru1 | Ru2 | 117.21(3) | O5 | S2 | Ru1 | 119.65(12) | |
S1 | Ru1 | S3 | 93.07(4) | C5 | S3 | C6 | 99.5(2) | |
S2 | Ru1 | Cl1 | 172.3(5) | C5 | S3 | Ru1 | 113.14(14) | |
S2 | Ru1 | Cl2 | 93.3(3) | C6 | S3 | Ru1 | 111.51(14) | |
S2 | Ru1 | Ru2 | 122.00(3) | O6 | S3 | C5 | 105.86(18) | |
S2 | Ru1 | S1 | 94.11(4) | O6 | S3 | C6 | 106.11(18) | |
S2 | Ru1 | S3 | 91.83(4) | O6 | S3 | Ru1 | 118.73(11) | |
S3 | Ru1 | Cl1 | 95.4(5) | C7 | S4 | C8 | 99.7(2) | |
S3 | Ru1 | Cl2 | 94.3(2) | C7 | S4 | Ru2 | 118.86(14) | |
S3 | Ru1 | Ru2 | 129.90(3) | C8 | S4 | Ru2 | 109.95(15) | |
Cl1 | Ru2 | Cl2 | 83.4(6) | O7 | S4 | C7 | 107.57(19) | |
Cl1 | Ru2 | Ru1 | 50.9(5) | O7 | S4 | C8 | 106.86(18) | |
Cl2 | Ru2 | Ru1 | 51.8(3) | O7 | S4 | Ru2 | 112.58(12) | |
O1 | Ru2 | Cl1 | 81.3(5) | C9 | S5 | C10 | 98.25(19) | |
O1 | Ru2 | Cl2 | 80.7(3) | C9 | S5 | Ru2 | 111.10(14) | |
O1 | Ru2 | O2 | 75.8(5) | C10 | S5 | Ru2 | 113.81(13) | |
O1 | Ru2 | Ru1 | 44.66(7) | O8 | S5 | C9 | 106.54(18) | |
O1 | Ru2 | S4 | 90.38(8) | O8 | S5 | C10 | 106.25(18) | |
O1 | Ru2 | S5 | 174.62(8) | O8 | S5 | Ru2 | 118.73(12) | |
O1 | Ru2 | S6 | 92.54(8) | C11 | S6 | Ru2 | 110.90(14) | |
O2 | Ru2 | Cl1 | 5.9(9) | C12 | S6 | C11 | 98.7(2) | |
O2 | Ru2 | Cl2 | 80.3(6) | C12 | S6 | Ru2 | 111.69(14) | |
O2 | Ru2 | Ru1 | 45.2(5) | O9 | S6 | C11 | 107.03(18) | |
O2 | Ru2 | S4 | 87.9(5) | O9 | S6 | C12 | 107.58(18) | |
O2 | Ru2 | S5 | 101.2(5) | O9 | S6 | Ru2 | 118.94(12) | |
O2 | Ru2 | S6 | 167.7(4) |
D | H | A | d(D-H)/Å | d(H-A)/Å | d(D-A)/Å | D-H-A/° |
---|---|---|---|---|---|---|
O1 | H1 | O4 | 0.73(6) | 2.41(6) | 2.944(4) | 131(6) |
O1 | H1 | O7 | 0.73(6) | 2.37(6) | 2.900(4) | 132(6) |
O10 | H10 | Cl3A | 0.84 | 2.11 | 2.932(6) | 166.8 |
O11A | H11F | O101 | 0.87 | 2.08 | 2.944(11) | 174.1 |
O11A | H11G | O11B | 0.87 | 1.82 | 2.67(2) | 164.7 |
O11B | H11D | O11A | 0.87 | 1.82 | 2.67(2) | 167.0 |
A | B | C | D | Angle/˚ |
---|---|---|---|---|
Cl1 | Ru1 | Ru2 | Cl2 | 116.8(8) |
Cl1 | Ru1 | Ru2 | O1 | -122.9(8) |
Cl1 | Ru1 | Ru2 | O2 | -1.9(15) |
Cl1 | Ru1 | Ru2 | O3 | 122.5(9) |
Cl1 | Ru1 | Ru2 | S4 | -60.5(8) |
Cl1 | Ru1 | Ru2 | S5 | 59.3(8) |
Cl1 | Ru1 | Ru2 | S6 | -177.1(8) |
Cl1 | Ru1 | S1 | C1 | -37.0(6) |
Cl1 | Ru1 | S1 | C2 | -151.6(6) |
Cl1 | Ru1 | S1 | O4 | 84.0(6) |
Cl1 | Ru1 | S2 | C3 | -41(4) |
Cl1 | Ru1 | S2 | C4 | 69(4) |
Cl1 | Ru1 | S2 | O5 | -165(4) |
Cl1 | Ru1 | S3 | C5 | -126.5(6) |
Cl1 | Ru1 | S3 | C6 | -15.3(6) |
Cl1 | Ru1 | S3 | O6 | 108.5(6) |
Cl1 | Ru2 | S4 | C7 | 154.9(6) |
Cl1 | Ru2 | S4 | C8 | 41.0(5) |
Cl1 | Ru2 | S4 | O7 | -78.0(5) |
Cl1 | Ru2 | S5 | C9 | 17.0(6) |
Cl1 | Ru2 | S5 | C10 | 126.8(6) |
Cl1 | Ru2 | S5 | O8 | -107.0(6) |
Cl1 | Ru2 | S6 | C11 | -68(5) |
Cl1 | Ru2 | S6 | C12 | 41(5) |
Cl1 | Ru2 | S6 | O9 | 167(5) |
Cl2 | Ru1 | Ru2 | Cl1 | -116.8(8) |
Cl2 | Ru1 | Ru2 | O1 | 120.3(4) |
Cl2 | Ru1 | Ru2 | O2 | -118.8(9) |
Cl2 | Ru1 | Ru2 | O3 | 5.7(7) |
Cl2 | Ru1 | Ru2 | S4 | -177.3(3) |
Cl2 | Ru1 | Ru2 | S5 | -57.6(3) |
Cl2 | Ru1 | Ru2 | S6 | 66.1(3) |
Cl2 | Ru1 | S1 | C1 | -75.7(15) |
Cl2 | Ru1 | S1 | C2 | 169.8(15) |
Cl2 | Ru1 | S1 | O4 | 45.3(15) |
Cl2 | Ru1 | S2 | C3 | -107.1(3) |
Cl2 | Ru1 | S2 | C4 | 2.3(3) |
Cl2 | Ru1 | S2 | O5 | 128.6(3) |
Cl2 | Ru1 | S3 | C5 | -42.5(3) |
Cl2 | Ru1 | S3 | C6 | 68.7(3) |
Cl2 | Ru1 | S3 | O6 | -167.5(3) |
Cl2 | Ru2 | S4 | C7 | -171.6(12) |
Cl2 | Ru2 | S4 | C8 | 74.4(12) |
Cl2 | Ru2 | S4 | O7 | -44.6(12) |
Cl2 | Ru2 | S5 | C9 | -66.8(3) |
Cl2 | Ru2 | S5 | C10 | 43.0(3) |
Cl2 | Ru2 | S5 | O8 | 169.2(3) |
Cl2 | Ru2 | S6 | C11 | -1.6(3) |
Cl2 | Ru2 | S6 | C12 | 107.4(3) |
Cl2 | Ru2 | S6 | O9 | -126.4(3) |
O1 | Ru1 | Ru2 | Cl1 | 122.9(8) |
O1 | Ru1 | Ru2 | Cl2 | -120.3(4) |
O1 | Ru1 | Ru2 | O2 | 120.9(8) |
O1 | Ru1 | Ru2 | O3 | -114.6(4) |
O1 | Ru1 | Ru2 | S4 | 62.41(11) |
O1 | Ru1 | Ru2 | S5 | -177.84(12) |
O1 | Ru1 | Ru2 | S6 | -54.21(11) |
O1 | Ru1 | S1 | C1 | -118.02(17) |
O1 | Ru1 | S1 | C2 | 127.45(19) |
O1 | Ru1 | S1 | O4 | 2.99(16) |
O1 | Ru1 | S2 | C3 | -26.17(19) |
O1 | Ru1 | S2 | C4 | 83.26(19) |
O1 | Ru1 | S2 | O5 | -150.49(17) |
O1 | Ru1 | S3 | C5 | -75.5(8) |
O1 | Ru1 | S3 | C6 | 35.8(9) |
O1 | Ru1 | S3 | O6 | 159.6(8) |
O1 | Ru2 | S4 | C7 | -123.88(19) |
O1 | Ru2 | S4 | C8 | 122.18(17) |
O1 | Ru2 | S4 | O7 | 3.17(15) |
O1 | Ru2 | S5 | C9 | -41.5(9) |
O1 | Ru2 | S5 | C10 | 68.3(9) |
O1 | Ru2 | S5 | O8 | -165.5(9) |
O1 | Ru2 | S6 | C11 | -82.48(17) |
O1 | Ru2 | S6 | C12 | 26.54(18) |
O1 | Ru2 | S6 | O9 | 152.80(15) |
O2 | Ru1 | Ru2 | Cl1 | 1.9(15) |
O2 | Ru1 | Ru2 | Cl2 | 118.8(9) |
O2 | Ru1 | Ru2 | O1 | -120.9(8) |
O2 | Ru1 | Ru2 | O3 | 124.5(9) |
O2 | Ru1 | Ru2 | S4 | -58.5(8) |
O2 | Ru1 | Ru2 | S5 | 61.2(8) |
O2 | Ru1 | Ru2 | S6 | -175.2(8) |
O2 | Ru1 | S1 | C1 | -42.2(5) |
O2 | Ru1 | S1 | C2 | -156.7(5) |
O2 | Ru1 | S1 | O4 | 78.9(5) |
O2 | Ru1 | S2 | C3 | -44(2) |
O2 | Ru1 | S2 | C4 | 65(2) |
O2 | Ru1 | S2 | O5 | -168(2) |
O2 | Ru1 | S3 | C5 | -124.0(6) |
O2 | Ru1 | S3 | C6 | -12.8(6) |
O2 | Ru1 | S3 | O6 | 111.0(6) |
O2 | Ru2 | S4 | C7 | 160.3(5) |
O2 | Ru2 | S4 | C8 | 46.4(5) |
O2 | Ru2 | S4 | O7 | -72.6(5) |
O2 | Ru2 | S5 | C9 | 14.2(6) |
O2 | Ru2 | S5 | C10 | 124.0(6) |
O2 | Ru2 | S5 | O8 | -109.8(6) |
O2 | Ru2 | S6 | C11 | -64(3) |
O2 | Ru2 | S6 | C12 | 45(3) |
O2 | Ru2 | S6 | O9 | 171(3) |
O3 | Ru1 | Ru2 | Cl1 | -122.5(9) |
O3 | Ru1 | Ru2 | Cl2 | -5.7(7) |
O3 | Ru1 | Ru2 | O1 | 114.6(4) |
O3 | Ru1 | Ru2 | O2 | -124.5(9) |
O3 | Ru1 | Ru2 | S4 | 177.0(4) |
O3 | Ru1 | Ru2 | S5 | -63.3(4) |
O3 | Ru1 | Ru2 | S6 | 60.4(4) |
O3 | Ru1 | S1 | C1 | -90.4(9) |
O3 | Ru1 | S1 | C2 | 155.0(9) |
O3 | Ru1 | S1 | O4 | 30.6(9) |
O3 | Ru1 | S2 | C3 | -98.4(3) |
O3 | Ru1 | S2 | C4 | 11.0(3) |
O3 | Ru1 | S2 | O5 | 137.2(2) |
O3 | Ru1 | S3 | C5 | -44.7(3) |
O3 | Ru1 | S3 | C6 | 66.5(3) |
O3 | Ru1 | S3 | O6 | -169.7(3) |
O3 | Ru2 | S4 | C7 | -156.1(8) |
O3 | Ru2 | S4 | C8 | 89.9(8) |
O3 | Ru2 | S4 | O7 | -29.1(8) |
O3 | Ru2 | S5 | C9 | -65.5(3) |
O3 | Ru2 | S5 | C10 | 44.2(3) |
O3 | Ru2 | S5 | O8 | 170.4(3) |
O3 | Ru2 | S6 | C11 | -9.4(3) |
O3 | Ru2 | S6 | C12 | 99.6(3) |
O3 | Ru2 | S6 | O9 | -134.1(3) |
Ru1 | Cl1 | Ru2 | Cl2 | -44.9(5) |
Ru1 | Cl1 | Ru2 | O1 | 36.7(4) |
Ru1 | Cl1 | Ru2 | O2 | 13(11) |
Ru1 | Cl1 | Ru2 | O3 | -37.2(5) |
Ru1 | Cl1 | Ru2 | S4 | 127.8(5) |
Ru1 | Cl1 | Ru2 | S5 | -138.7(4) |
Ru1 | Cl1 | Ru2 | S6 | 22(6) |
Ru1 | Cl2 | Ru2 | Cl1 | 44.2(6) |
Ru1 | Cl2 | Ru2 | O1 | -38.0(2) |
Ru1 | Cl2 | Ru2 | O2 | 39.1(5) |
Ru1 | Cl2 | Ru2 | O3 | -31(4) |
Ru1 | Cl2 | Ru2 | S4 | 10.6(14) |
Ru1 | Cl2 | Ru2 | S5 | 139.7(2) |
Ru1 | Cl2 | Ru2 | S6 | -129.9(2) |
Ru1 | O1 | Ru2 | Cl1 | -41.3(6) |
Ru1 | O1 | Ru2 | Cl2 | 43.4(3) |
Ru1 | O1 | Ru2 | O2 | -38.9(6) |
Ru1 | O1 | Ru2 | O3 | 42.5(3) |
Ru1 | O1 | Ru2 | S4 | -126.61(8) |
Ru1 | O1 | Ru2 | S5 | 17.8(9) |
Ru1 | O1 | Ru2 | S6 | 137.16(8) |
Ru1 | O2 | Ru2 | Cl1 | -165(12) |
Ru1 | O2 | Ru2 | Cl2 | -44.3(6) |
Ru1 | O2 | Ru2 | O1 | 38.4(4) |
Ru1 | O2 | Ru2 | O3 | -36.8(5) |
Ru1 | O2 | Ru2 | S4 | 129.4(6) |
Ru1 | O2 | Ru2 | S5 | -137.0(5) |
Ru1 | O2 | Ru2 | S6 | 19(3) |
Ru1 | O3 | Ru2 | Cl1 | 41.4(6) |
Ru1 | O3 | Ru2 | Cl2 | 145(4) |
Ru1 | O3 | Ru2 | O1 | -42.0(2) |
Ru1 | O3 | Ru2 | O2 | 36.7(5) |
Ru1 | O3 | Ru2 | S4 | -8.0(10) |
Ru1 | O3 | Ru2 | S5 | 135.7(2) |
Ru1 | O3 | Ru2 | S6 | -133.0(3) |
Ru1 | Ru2 | S4 | C7 | -162.41(18) |
Ru1 | Ru2 | S4 | C8 | 83.65(15) |
Ru1 | Ru2 | S4 | O7 | -35.36(14) |
Ru1 | Ru2 | S5 | C9 | -25.13(16) |
Ru1 | Ru2 | S5 | C10 | 84.65(15) |
Ru1 | Ru2 | S5 | O8 | -149.15(14) |
Ru1 | Ru2 | S6 | C11 | -47.68(15) |
Ru1 | Ru2 | S6 | C12 | 61.34(16) |
Ru1 | Ru2 | S6 | O9 | -172.40(13) |
Ru2 | Cl1 | Ru1 | Cl2 | 45.2(5) |
Ru2 | Cl1 | Ru1 | O1 | -36.5(4) |
Ru2 | Cl1 | Ru1 | O2 | -14(11) |
Ru2 | Cl1 | Ru1 | O3 | 36.7(5) |
Ru2 | Cl1 | Ru1 | S1 | -128.2(5) |
Ru2 | Cl1 | Ru1 | S2 | -22(5) |
Ru2 | Cl1 | Ru1 | S3 | 138.9(4) |
Ru2 | Cl2 | Ru1 | Cl1 | -44.1(6) |
Ru2 | Cl2 | Ru1 | O1 | 37.77(19) |
Ru2 | Cl2 | Ru1 | O2 | -39.2(5) |
Ru2 | Cl2 | Ru1 | O3 | 27(3) |
Ru2 | Cl2 | Ru1 | S1 | -5.2(16) |
Ru2 | Cl2 | Ru1 | S2 | 128.8(2) |
Ru2 | Cl2 | Ru1 | S3 | -139.1(2) |
Ru2 | O1 | Ru1 | Cl1 | 41.2(6) |
Ru2 | O1 | Ru1 | Cl2 | -43.7(3) |
Ru2 | O1 | Ru1 | O2 | 39.1(6) |
Ru2 | O1 | Ru1 | O3 | -42.0(3) |
Ru2 | O1 | Ru1 | S1 | 129.05(8) |
Ru2 | O1 | Ru1 | S2 | -136.80(8) |
Ru2 | O1 | Ru1 | S3 | -10.4(9) |
Ru2 | O2 | Ru1 | Cl1 | 164(12) |
Ru2 | O2 | Ru1 | Cl2 | 44.5(5) |
Ru2 | O2 | Ru1 | O1 | -38.3(4) |
Ru2 | O2 | Ru1 | O3 | 36.3(5) |
Ru2 | O2 | Ru1 | S1 | -129.5(5) |
Ru2 | O2 | Ru1 | S2 | -20(3) |
Ru2 | O2 | Ru1 | S3 | 137.3(5) |
Ru2 | O3 | Ru1 | Cl1 | -41.5(6) |
Ru2 | O3 | Ru1 | Cl2 | -149(4) |
Ru2 | O3 | Ru1 | O1 | 42.0(2) |
Ru2 | O3 | Ru1 | O2 | -37.0(6) |
Ru2 | O3 | Ru1 | S1 | 12.9(11) |
Ru2 | O3 | Ru1 | S2 | 132.0(3) |
Ru2 | O3 | Ru1 | S3 | -134.9(2) |
Ru2 | Ru1 | S1 | C1 | -80.32(16) |
Ru2 | Ru1 | S1 | C2 | 165.15(17) |
Ru2 | Ru1 | S1 | O4 | 40.69(14) |
Ru2 | Ru1 | S2 | C3 | -60.59(18) |
Ru2 | Ru1 | S2 | C4 | 48.83(17) |
Ru2 | Ru1 | S2 | O5 | 175.09(14) |
Ru2 | Ru1 | S3 | C5 | -84.94(15) |
Ru2 | Ru1 | S3 | C6 | 26.28(16) |
Ru2 | Ru1 | S3 | O6 | 150.08(13) |
S1 | Ru1 | Ru2 | Cl1 | 62.1(8) |
S1 | Ru1 | Ru2 | Cl2 | 178.9(3) |
S1 | Ru1 | Ru2 | O1 | -60.80(11) |
S1 | Ru1 | Ru2 | O2 | 60.1(8) |
S1 | Ru1 | Ru2 | O3 | -175.4(4) |
S1 | Ru1 | Ru2 | S4 | 1.61(4) |
S1 | Ru1 | Ru2 | S5 | 121.36(5) |
S1 | Ru1 | Ru2 | S6 | -115.01(4) |
S1 | Ru1 | S2 | C3 | 65.24(18) |
S1 | Ru1 | S2 | C4 | 174.67(17) |
S1 | Ru1 | S2 | O5 | -59.08(15) |
S1 | Ru1 | S3 | C5 | 145.15(15) |
S1 | Ru1 | S3 | C6 | -103.63(16) |
S1 | Ru1 | S3 | O6 | 20.17(13) |
S2 | Ru1 | Ru2 | Cl1 | 176.7(8) |
S2 | Ru1 | Ru2 | Cl2 | -66.5(3) |
S2 | Ru1 | Ru2 | O1 | 53.80(11) |
S2 | Ru1 | Ru2 | O2 | 174.7(8) |
S2 | Ru1 | Ru2 | O3 | -60.8(4) |
S2 | Ru1 | Ru2 | S4 | 116.21(4) |
S2 | Ru1 | Ru2 | S5 | -124.04(5) |
S2 | Ru1 | Ru2 | S6 | -0.41(5) |
S2 | Ru1 | S1 | C1 | 150.31(16) |
S2 | Ru1 | S1 | C2 | 35.78(17) |
S2 | Ru1 | S1 | O4 | -88.68(14) |
S2 | Ru1 | S3 | C5 | 50.93(15) |
S2 | Ru1 | S3 | C6 | 162.15(15) |
S2 | Ru1 | S3 | O6 | -74.05(13) |
S3 | Ru1 | Ru2 | Cl1 | -58.5(8) |
S3 | Ru1 | Ru2 | Cl2 | 58.4(3) |
S3 | Ru1 | Ru2 | O1 | 178.65(12) |
S3 | Ru1 | Ru2 | O2 | -60.4(8) |
S3 | Ru1 | Ru2 | O3 | 64.1(4) |
S3 | Ru1 | Ru2 | S4 | -118.94(4) |
S3 | Ru1 | Ru2 | S5 | 0.81(5) |
S3 | Ru1 | Ru2 | S6 | 124.45(4) |
S3 | Ru1 | S1 | C1 | 58.25(16) |
S3 | Ru1 | S1 | C2 | -56.28(17) |
S3 | Ru1 | S1 | O4 | 179.26(14) |
S3 | Ru1 | S2 | C3 | 158.45(18) |
S3 | Ru1 | S2 | C4 | -92.12(17) |
S3 | Ru1 | S2 | O5 | 34.13(15) |
S4 | Ru2 | S5 | C9 | 102.85(16) |
S4 | Ru2 | S5 | C10 | -147.37(15) |
S4 | Ru2 | S5 | O8 | -21.17(14) |
S4 | Ru2 | S6 | C11 | -173.14(15) |
S4 | Ru2 | S6 | C12 | -64.12(16) |
S4 | Ru2 | S6 | O9 | 62.14(14) |
S5 | Ru2 | S4 | C7 | 59.25(18) |
S5 | Ru2 | S4 | C8 | -54.68(15) |
S5 | Ru2 | S4 | O7 | -173.70(13) |
S5 | Ru2 | S6 | C11 | 92.83(15) |
S5 | Ru2 | S6 | C12 | -158.15(16) |
S5 | Ru2 | S6 | O9 | -31.89(14) |
S6 | Ru2 | S4 | C7 | -31.28(18) |
S6 | Ru2 | S4 | C8 | -145.21(15) |
S6 | Ru2 | S4 | O7 | 95.77(13) |
S6 | Ru2 | S5 | C9 | -160.92(16) |
S6 | Ru2 | S5 | C10 | -51.14(15) |
S6 | Ru2 | S5 | O8 | 75.07(14) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H1A | 10028 | 11519 | 1374 | 38 |
H1B | 9791 | 11371 | 456 | 38 |
H1C | 10498 | 10459 | 1010 | 38 |
H2A | 7590 | 10504 | 741 | 35 |
H2B | 8133 | 11485 | 385 | 35 |
H2C | 8248 | 11469 | 1295 | 35 |
H3A | 7378 | 8144 | 795 | 44 |
H3B | 6773 | 7597 | 1302 | 44 |
H3C | 7669 | 6896 | 1272 | 44 |
H4A | 8293 | 6825 | 2828 | 40 |
H4B | 7305 | 7335 | 2756 | 40 |
H4C | 8161 | 7986 | 3331 | 40 |
H5A | 8663 | 10087 | 3535 | 30 |
H5B | 9500 | 10894 | 4011 | 30 |
H5C | 9609 | 9440 | 3926 | 30 |
H6A | 11087 | 10022 | 3524 | 29 |
H6B | 10867 | 11456 | 3564 | 29 |
H6C | 11078 | 10904 | 2812 | 29 |
H7A | 11940 | 4639 | 1308 | 35 |
H7B | 11732 | 4962 | 410 | 35 |
H7C | 10985 | 4294 | 723 | 35 |
H8A | 11840 | 8153 | 1079 | 37 |
H8B | 12210 | 7136 | 605 | 37 |
H8C | 12483 | 7077 | 1528 | 37 |
H9A | 12652 | 8012 | 2897 | 31 |
H9B | 13098 | 7268 | 3677 | 31 |
H9C | 12157 | 7956 | 3563 | 31 |
H10A | 11513 | 5882 | 3980 | 28 |
H10B | 12507 | 5357 | 4102 | 28 |
H10C | 11657 | 4578 | 3620 | 28 |
H11A | 9993 | 4871 | 3364 | 30 |
H11B | 9499 | 3653 | 2955 | 30 |
H11C | 9036 | 4970 | 2731 | 30 |
H12A | 8790 | 4948 | 1245 | 32 |
H12B | 8969 | 3519 | 1447 | 32 |
H12C | 9455 | 4185 | 884 | 32 |
H1 | 9370(40) | 7330(60) | 1020(40) | 60(20) |
H2 | 11230(50) | 8910(70) | 2290(40) | 40(20) |
H3 | 10290(50) | 7670(70) | 3260(40) | 40(30) |
H13A | 9105 | 6155 | 4428 | 124 |
H13B | 8944 | 6173 | 5265 | 124 |
H13C | 9940 | 6036 | 5186 | 124 |
H10 | 9940 | 7880 | 4917 | 130 |
H11F | 11635 | 11105 | 5207 | 47 |
H11G | 11830 | 9843 | 5122 | 47 |
H11D | 11536 | 9161 | 4789 | 46 |
H11E | 11679 | 8228 | 4285 | 46 |
[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.
Crystal structure determination of [phw1120]
Crystal Data. C13H44.53804Cl1.46196O10.53804Ru2S6, M =815.96, monoclinic, a = 15.5134(6) Å, b = 10.8600(4) Å, c = 18.0560(12) Å, β = 106.470(6)°, V = 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.