phw1202

Description: D:\frames\phw1202\struct\olex2_phw1202\screenshot.png

Table 1 Crystal data and structure refinement for phw1202

Identification code

phw1202

Empirical formula

C24H26.4977Cl2N6Ru

Formula weight

570.98

Temperature/K

110.00(10)

Crystal system

triclinic

Space group

P-1

a/Å

10.5125(7)

b/Å

12.8761(8)

c/Å

13.0224(9)

α/°

102.955(6)

β/°

110.920(6)

γ/°

107.384(6)

Volume/Å3

1459.07(16)

Z

2

ρcalcmg/mm3

1.300

m/mm‑1

0.741

F(000)

581.0

Crystal size/mm3

0.2465 × 0.1333 × 0.0709

2Θ range for data collection

5.94 to 64.28°

Index ranges

-9 ≤ h ≤ 15, -18 ≤ k ≤ 14, -18 ≤ l ≤ 16

Reflections collected

15679

Independent reflections

9142[R(int) = 0.0248]

Data/restraints/parameters

9142/0/308

Goodness-of-fit on F2

1.032

Final R indexes [I>=2σ (I)]

R1 = 0.0491, wR2 = 0.1266

Final R indexes [all data]

R1 = 0.0592, wR2 = 0.1330

Largest diff. peak/hole / e Å-3

1.43/-1.23


 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for phw1202. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.

Atom

x

y

z

U(eq)

C1

-1783(3)

8514(2)

1537(2)

29.5(5)

C2

-2932(4)

8677(3)

769(3)

34.7(6)

C3

-3976(4)

7774(3)

-301(3)

42.9(7)

C4

-3836(4)

6721(3)

-548(3)

43.0(7)

C5

-2674(3)

6598(2)

279(2)

32.0(6)

C6

-2521(4)

5504(3)

163(3)

37.2(6)

C7

1222(4)

8469(3)

896(3)

35.9(6)

C8

2331(5)

9057(4)

644(4)

54.4(10)

C9

3690(5)

8971(4)

1065(4)

60.5(11)

C10

3896(4)

8294(3)

1719(3)

45.2(8)

C11

2763(3)

7726(3)

1971(2)

33.5(6)

C12A

2789(6)

6844(4)

2528(4)

35.1(9)

C12B

3080(20)

7221(14)

2834(16)

35.1(9)

C13

2008(4)

9734(3)

3883(3)

41.8(7)

C14

2557(4)

10726(3)

4871(3)

47.7(8)

C15

2218(4)

10621(3)

5786(3)

45.9(8)

C16

1343(4)

9529(3)

5676(3)

42.7(7)

C17

808(3)

8563(3)

4661(2)

33.7(6)

C18

-137(4)

7360(3)

4535(3)

37.4(6)

C19

-1368(4)

4457(3)

1176(3)

40.6(7)

C20

166(5)

4437(4)

1633(4)

50.7(9)

C21

1267(5)

5335(4)

2886(4)

51.3(9)

C22

584(5)

5263(3)

3739(3)

48.3(8)

C23

-935(4)

5296(3)

3302(3)

40.0(7)

C24

-1986(4)

4379(3)

2064(3)

42.2(7)

N1

-1631(3)

7494.9(19)

1324.2(19)

25.7(4)

N2

-1340(3)

5555(2)

983(2)

31.6(5)

N3

1434(3)

7826(2)

1576(2)

30.4(5)

N4A

1637(4)

6448(4)

2724(4)

38.1(8)

N4B

1887(15)

6797(12)

3260(13)

38.1(8)

N5

1140(3)

8656(2)

3765(2)

33.9(5)

N6

-868(3)

6487(2)

3313(2)

32.0(5)

Ru1

84.4(2)

7102.98(19)

2283.46(19)

27.59(7)

Cl1

-4140.1(10)

6321.0(7)

2539.3(10)

56.7(3)

Cl2

-2592(2)

11555.5(12)

2095.6(15)

66.2(5)

Cl2A

-1587(8)

11696(4)

2280(5)

66.2(5)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for phw1202. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+...+2hka×b×U12]

Atom

U11

U22

U33

U23

U13

U12

C1

34.4(14)

24.0(12)

26.4(12)

6.6(10)

14.7(11)

8.5(10)

C2

38.2(15)

31.6(14)

37.6(15)

13.5(12)

19.0(13)

16.2(12)

C3

36.1(16)

39.1(16)

42.2(17)

11.4(13)

6.9(13)

17.3(14)

C4

35.4(16)

38.5(16)

34.0(15)

3.4(13)

1.8(12)

13.4(13)

C5

31.1(13)

28.2(13)

26.5(12)

2(1)

8.7(10)

10.9(11)

C6

40.2(16)

29.5(14)

27.0(13)

-1.6(11)

8.7(12)

12.5(12)

C7

39.6(16)

36.4(15)

31.9(14)

13.6(12)

19.8(12)

10.9(13)

C8

68(3)

61(2)

58(2)

34.1(19)

44(2)

27(2)

C9

58(2)

63(3)

79(3)

33(2)

51(2)

19(2)

C10

36.9(17)

54(2)

44.9(18)

14.1(15)

24.6(15)

15.1(15)

C11

31.5(14)

37.5(15)

25.4(12)

3.8(11)

14.5(11)

10.4(12)

C12A

33(3)

33(3)

33(3)

3.0(18)

15(2)

12(2)

C12B

33(3)

33(3)

33(3)

3.0(18)

15(2)

12(2)

C13

38.0(16)

33.3(15)

33.7(15)

8.9(12)

9.4(13)

0.1(13)

C14

43.6(18)

31.8(15)

39.1(17)

8.3(13)

5.7(14)

-0.6(13)

C15

47.9(19)

34.9(16)

28.1(14)

2.2(12)

1.5(13)

9.8(14)

C16

50.1(19)

40.4(17)

24.7(13)

8.1(12)

9.0(13)

15.2(15)

C17

32.9(14)

33.8(14)

23.8(12)

10.3(11)

5.4(10)

9.8(11)

C18

46.2(17)

32.8(14)

25.1(13)

9.3(11)

14.7(12)

9.3(13)

C19

53.1(19)

30.1(14)

40.9(17)

11.3(12)

23.0(15)

19.8(14)

C20

69(3)

54(2)

55(2)

30.9(18)

36(2)

42(2)

C21

53(2)

55(2)

61(2)

34.7(19)

24.6(18)

32.9(18)

C22

65(2)

43.2(18)

44.0(19)

25.4(15)

22.8(17)

27.2(17)

C23

56(2)

31.9(14)

37.6(16)

18.1(12)

24.6(15)

16.5(14)

C24

53(2)

27.8(14)

44.6(18)

13.0(13)

24.8(15)

12.6(14)

N1

25.8(10)

23.9(10)

23.4(10)

5.2(8)

11.5(8)

7.4(8)

N2

38.4(13)

31.4(12)

26.8(11)

8.2(9)

16.4(10)

16.9(10)

N3

29.8(11)

30.3(11)

25.1(11)

7.8(9)

12.3(9)

7.3(9)

N4A

37.1(19)

33(2)

43(2)

12.5(17)

17.4(19)

16.1(17)

N4B

37.1(19)

33(2)

43(2)

12.5(17)

17.4(19)

16.1(17)

N5

31.4(12)

31.2(12)

25.9(11)

9.4(9)

6.4(9)

5.5(10)

N6

38.7(13)

26.5(11)

28.4(11)

10.6(9)

15.7(10)

9.7(10)

Ru1

25.68(11)

28.79(12)

24.28(11)

9.90(8)

10.12(8)

7.77(8)

Cl1

31.6(4)

33.2(4)

76.0(6)

-6.0(4)

13.1(4)

9.8(3)

Cl2

96.2(13)

43.1(6)

74.9(9)

36.2(6)

42.7(10)

33.6(8)

Cl2A

96.2(13)

43.1(6)

74.9(9)

36.2(6)

42.7(10)

33.6(8)

 

Table 4 Bond Lengths for phw1202.

Atom

Atom

Length/Å

 

Atom

Atom

Length/Å

C1

C2

1.374(4)

 

C16

C17

1.387(4)

C1

N1

1.348(3)

 

C17

C18

1.504(4)

C2

C3

1.385(5)

 

C17

N5

1.351(4)

C3

C4

1.385(5)

 

C18

N6

1.482(4)

C4

C5

1.390(4)

 

C19

C20

1.518(5)

C5

C6

1.446(4)

 

C19

C24

1.523(5)

C5

N1

1.364(3)

 

C19

N2

1.484(4)

C6

N2

1.288(4)

 

C20

C21

1.531(6)

C7

C8

1.377(5)

 

C21

C22

1.528(6)

C7

N3

1.348(4)

 

C21

N4A

1.453(5)

C8

C9

1.384(6)

 

C21

N4B

1.684(14)

C9

C10

1.359(6)

 

C22

C23

1.509(5)

C10

C11

1.387(4)

 

C23

C24

1.519(5)

C11

C12A

1.481(6)

 

C23

N6

1.511(4)

C11

C12B

1.41(2)

 

N1

Ru1

2.070(2)

C11

N3

1.363(4)

 

N2

Ru1

1.994(3)

C12A

N4A

1.305(7)

 

N3

Ru1

2.063(2)

C12B

N4B

1.55(2)

 

N4A

Ru1

2.019(4)

C13

C14

1.382(5)

 

N4B

Ru1

2.077(13)

C13

N5

1.353(4)

 

N5

Ru1

2.090(3)

C14

C15

1.383(5)

 

N6

Ru1

2.095(2)

C15

C16

1.374(5)

 

 

 

 

 

Table 5 Bond Angles for phw1202.

Atom

Atom

Atom

Angle/˚

 

Atom

Atom

Atom

Angle/˚

N1

C1

C2

123.4(3)

 

C1

N1

C5

117.2(2)

C1

C2

C3

119.5(3)

 

C1

N1

Ru1

129.59(19)

C2

C3

C4

118.3(3)

 

C5

N1

Ru1

113.00(18)

C3

C4

C5

119.6(3)

 

C6

N2

C19

118.0(3)

C4

C5

C6

123.8(3)

 

C6

N2

Ru1

118.0(2)

N1

C5

C4

122.1(3)

 

C19

N2

Ru1

120.0(2)

N1

C5

C6

113.9(3)

 

C7

N3

C11

118.1(3)

N2

C6

C5

115.8(3)

 

C7

N3

Ru1

128.0(2)

N3

C7

C8

121.6(3)

 

C11

N3

Ru1

113.47(19)

C7

C8

C9

120.1(4)

 

C12A

N4A

C21

118.7(4)

C10

C9

C8

118.7(3)

 

C12A

N4A

Ru1

118.2(3)

C9

C10

C11

119.8(3)

 

C21

N4A

Ru1

120.3(3)

C10

C11

C12A

123.9(3)

 

C12B

N4B

C21

109.0(10)

C10

C11

C12B

119.6(9)

 

C12B

N4B

Ru1

106.1(11)

C12B

C11

C12A

18.7(6)

 

C21

N4B

Ru1

106.5(7)

N3

C11

C10

121.7(3)

 

C13

N5

Ru1

127.5(2)

N3

C11

C12A

113.9(3)

 

C17

N5

C13

117.6(3)

N3

C11

C12B

117.6(9)

 

C17

N5

Ru1

114.7(2)

N4A

C12A

C11

113.9(4)

 

C18

N6

C23

111.8(2)

C11

C12B

N4B

118.3(15)

 

C18

N6

Ru1

111.50(18)

N5

C13

C14

122.9(3)

 

C23

N6

Ru1

113.83(19)

C13

C14

C15

119.1(3)

 

N1

Ru1

N4B

176.9(4)

C16

C15

C14

118.4(3)

 

N1

Ru1

N5

95.49(9)

C15

C16

C17

120.2(3)

 

N1

Ru1

N6

96.68(10)

C16

C17

C18

120.7(3)

 

N2

Ru1

N1

78.31(9)

N5

C17

C16

121.8(3)

 

N2

Ru1

N3

101.91(10)

N5

C17

C18

117.5(3)

 

N2

Ru1

N4A

88.70(14)

N6

C18

C17

113.0(2)

 

N2

Ru1

N4B

104.1(4)

C20

C19

C24

110.8(3)

 

N2

Ru1

N5

165.59(10)

N2

C19

C20

112.8(3)

 

N2

Ru1

N6

86.35(10)

N2

C19

C24

106.0(2)

 

N3

Ru1

N1

93.29(9)

C19

C20

C21

113.5(3)

 

N3

Ru1

N4B

84.3(4)

C20

C21

N4B

124.3(6)

 

N3

Ru1

N5

91.34(10)

C22

C21

C20

111.6(3)

 

N3

Ru1

N6

168.19(10)

C22

C21

N4B

96.0(6)

 

N4A

Ru1

N1

162.70(14)

N4A

C21

C20

103.6(3)

 

N4A

Ru1

N3

78.13(14)

N4A

C21

C22

113.8(3)

 

N4A

Ru1

N4B

18.0(3)

N4A

C21

N4B

22.2(5)

 

N4A

Ru1

N5

99.66(14)

C23

C22

C21

114.1(3)

 

N4A

Ru1

N6

93.81(14)

C22

C23

C24

110.6(3)

 

N4B

Ru1

N5

82.6(4)

C22

C23

N6

113.0(3)

 

N4B

Ru1

N6

85.5(4)

N6

C23

C24

109.8(3)

 

N5

Ru1

N6

81.44(10)

C23

C24

C19

113.9(3)

 

 

 

 

 

 

Table 6 Torsion Angles for phw1202.

A

B

C

D

Angle/˚

C1

C2

C3

C4

1.2(5)

C1

N1

Ru1

N2

177.8(3)

C1

N1

Ru1

N3

-80.7(2)

C1

N1

Ru1

N4A

-140.1(4)

C1

N1

Ru1

N4B

-41(7)

C1

N1

Ru1

N5

11.0(2)

C1

N1

Ru1

N6

93.0(2)

C2

C1

N1

C5

0.9(4)

C2

C1

N1

Ru1

174.5(2)

C2

C3

C4

C5

0.5(6)

C3

C4

C5

C6

173.2(3)

C3

C4

C5

N1

-1.7(5)

C4

C5

C6

N2

176.9(3)

C4

C5

N1

C1

1.0(4)

C4

C5

N1

Ru1

-173.7(3)

C5

C6

N2

C19

158.0(3)

C5

C6

N2

Ru1

0.5(4)

C5

N1

Ru1

N2

-8.3(2)

C5

N1

Ru1

N3

93.2(2)

C5

N1

Ru1

N4A

33.8(5)

C5

N1

Ru1

N4B

133(7)

C5

N1

Ru1

N5

-175.1(2)

C5

N1

Ru1

N6

-93.2(2)

C6

C5

N1

C1

-174.4(3)

C6

C5

N1

Ru1

11.0(3)

C6

N2

Ru1

N1

4.2(2)

C6

N2

Ru1

N3

-86.7(3)

C6

N2

Ru1

N4A

-164.3(3)

C6

N2

Ru1

N4B

-173.8(5)

C6

N2

Ru1

N5

69.8(5)

C6

N2

Ru1

N6

101.8(3)

C7

C8

C9

C10

0.4(7)

C7

N3

Ru1

N1

9.3(3)

C7

N3

Ru1

N2

88.0(3)

C7

N3

Ru1

N4A

174.1(3)

C7

N3

Ru1

N4B

-168.8(5)

C7

N3

Ru1

N5

-86.3(3)

C7

N3

Ru1

N6

-138.3(4)

C8

C7

N3

C11

-2.9(5)

C8

C7

N3

Ru1

169.2(3)

C8

C9

C10

C11

-1.3(6)

C9

C10

C11

C12A

171.1(4)

C9

C10

C11

C12B

-167.4(8)

C9

C10

C11

N3

0.1(5)

C10

C11

C12A

N4A

177.7(4)

C10

C11

C12B

N4B

169.0(9)

C10

C11

N3

C7

2.0(4)

C10

C11

N3

Ru1

-171.2(2)

C11

C12A

N4A

C21

159.7(4)

C11

C12A

N4A

Ru1

-1.2(5)

C11

C12B

N4B

C21

116.3(12)

C11

C12B

N4B

Ru1

1.9(14)

C11

N3

Ru1

N1

-178.4(2)

C11

N3

Ru1

N2

-99.6(2)

C11

N3

Ru1

N4A

-13.5(2)

C11

N3

Ru1

N4B

3.6(4)

C11

N3

Ru1

N5

86.0(2)

C11

N3

Ru1

N6

34.1(6)

C12A

C11

C12B

N4B

-82(3)

C12A

C11

N3

C7

-169.9(3)

C12A

C11

N3

Ru1

16.9(3)

C12A

N4A

Ru1

N1

69.4(6)

C12A

N4A

Ru1

N2

110.4(4)

C12A

N4A

Ru1

N3

8.0(3)

C12A

N4A

Ru1

N4B

-100.7(15)

C12A

N4A

Ru1

N5

-81.4(4)

C12A

N4A

Ru1

N6

-163.3(3)

C12B

C11

C12A

N4A

95(3)

C12B

C11

N3

C7

169.7(7)

C12B

C11

N3

Ru1

-3.5(8)

C12B

N4B

Ru1

N1

-43(8)

C12B

N4B

Ru1

N2

98.1(9)

C12B

N4B

Ru1

N3

-2.8(8)

C12B

N4B

Ru1

N4A

65.9(14)

C12B

N4B

Ru1

N5

-94.9(9)

C12B

N4B

Ru1

N6

-176.8(9)

C13

C14

C15

C16

-0.1(6)

C13

N5

Ru1

N1

-76.5(3)

C13

N5

Ru1

N2

-140.2(4)

C13

N5

Ru1

N3

16.9(3)

C13

N5

Ru1

N4A

95.1(3)

C13

N5

Ru1

N4B

101.0(5)

C13

N5

Ru1

N6

-172.5(3)

C14

C13

N5

C17

0.0(5)

C14

C13

N5

Ru1

174.6(3)

C14

C15

C16

C17

-0.6(5)

C15

C16

C17

C18

179.3(3)

C15

C16

C17

N5

1.0(5)

C16

C17

C18

N6

167.9(3)

C16

C17

N5

C13

-0.7(5)

C16

C17

N5

Ru1

-176.0(2)

C17

C18

N6

C23

143.4(3)

C17

C18

N6

Ru1

14.7(3)

C17

N5

Ru1

N1

98.1(2)

C17

N5

Ru1

N2

34.5(5)

C17

N5

Ru1

N3

-168.4(2)

C17

N5

Ru1

N4A

-90.2(2)

C17

N5

Ru1

N4B

-84.3(4)

C17

N5

Ru1

N6

2.2(2)

C18

C17

N5

C13

-179.1(3)

C18

C17

N5

Ru1

5.7(4)

C18

N6

Ru1

N1

-103.9(2)

C18

N6

Ru1

N2

178.3(2)

C18

N6

Ru1

N3

43.5(6)

C18

N6

Ru1

N4A

89.9(2)

C18

N6

Ru1

N4B

73.8(4)

C18

N6

Ru1

N5

-9.4(2)

C19

C20

C21

C22

50.2(4)

C19

C20

C21

N4A

-72.6(4)

C19

C20

C21

N4B

-63.8(7)

C19

N2

Ru1

N1

-152.8(2)

C19

N2

Ru1

N3

116.3(2)

C19

N2

Ru1

N4A

38.7(3)

C19

N2

Ru1

N4B

29.2(5)

C19

N2

Ru1

N5

-87.2(4)

C19

N2

Ru1

N6

-55.2(2)

C20

C19

C24

C23

53.6(4)

C20

C19

N2

C6

150.0(3)

C20

C19

N2

Ru1

-53.0(3)

C20

C21

C22

C23

-50.8(4)

C20

C21

N4A

C12A

-91.1(5)

C20

C21

N4A

Ru1

69.3(4)

C20

C21

N4B

C12B

-76.3(12)

C20

C21

N4B

Ru1

37.8(9)

C21

C22

C23

C24

52.1(4)

C21

C22

C23

N6

-71.4(4)

C21

N4A

Ru1

N1

-91.2(5)

C21

N4A

Ru1

N2

-50.1(3)

C21

N4A

Ru1

N3

-152.6(4)

C21

N4A

Ru1

N4B

98.8(15)

C21

N4A

Ru1

N5

118.1(3)

C21

N4A

Ru1

N6

36.1(3)

C21

N4B

Ru1

N1

-159(7)

C21

N4B

Ru1

N2

-18.0(7)

C21

N4B

Ru1

N3

-118.9(7)

C21

N4B

Ru1

N4A

-50.2(11)

C21

N4B

Ru1

N5

149.0(7)

C21

N4B

Ru1

N6

67.1(6)

C22

C21

N4A

C12A

147.5(4)

C22

C21

N4A

Ru1

-52.0(5)

C22

C21

N4B

C12B

162.4(10)

C22

C21

N4B

Ru1

-83.5(6)

C22

C23

C24

C19

-53.7(4)

C22

C23

N6

C18

-68.8(3)

C22

C23

N6

Ru1

58.7(3)

C23

N6

Ru1

N1

128.4(2)

C23

N6

Ru1

N2

50.7(2)

C23

N6

Ru1

N3

-84.2(5)

C23

N6

Ru1

N4A

-37.8(2)

C23

N6

Ru1

N4B

-53.8(4)

C23

N6

Ru1

N5

-137.0(2)

C24

C19

C20

C21

-51.4(4)

C24

C19

N2

C6

-88.6(3)

C24

C19

N2

Ru1

68.4(3)

C24

C23

N6

C18

167.3(3)

C24

C23

N6

Ru1

-65.2(3)

N1

C1

C2

C3

-2.0(5)

N1

C5

C6

N2

-7.8(4)

N2

C19

C20

C21

67.2(4)

N2

C19

C24

C23

-69.1(4)

N3

C7

C8

C9

1.8(6)

N3

C11

C12A

N4A

-10.6(5)

N3

C11

C12B

N4B

1.0(14)

N4A

C21

C22

C23

66.0(5)

N4A

C21

N4B

C12B

-53.0(14)

N4A

C21

N4B

Ru1

61.1(12)

N4B

C21

C22

C23

79.9(6)

N4B

C21

N4A

C12A

108.5(15)

N4B

C21

N4A

Ru1

-91.0(14)

N5

C13

C14

C15

0.4(6)

N5

C17

C18

N6

-13.8(4)

N6

C23

C24

C19

71.7(4)

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for phw1202.

Atom

x

y

z

U(eq)

H1

-1059

9151

2256

35

H2

-3009

9404

970

42

H3

-4767

7874

-852

52

H4

-4531

6088

-1278

52

H6

-3246

4792

-477

45

H7

285

8517

583

43

H8

2162

9522

181

65

H9

4463

9378

900

73

H10

4812

8210

2004

54

H12A

3574

6589

2725

42

H12B

4016

7803

3537

42

H12C

3271

6543

2519

42

H13

2250

9813

3260

50

H14

3158

11470

4920

57

H15

2582

11289

6475

55

H16

1104

9434

6297

51

H18A

501

7092

5079

45

H18B

-919

7406

4775

45

H19

-2067

3775

413

49

H20A

592

4590

1088

61

H20B

51

3643

1627

61

H21

2191

5189

3179

62

H22A

494

4528

3884

58

H22B

1275

5925

4505

58

H23

-1363

5096

3841

48

H24A

-2942

4465

1773

51

H24B

-2206

3591

2107

51

H4B

2262

7185

4069

46

H6A

-1854

6400

2974

38


[RSC Journal Format]

Experimental

Single crystals of C24H26.4977Cl2N6Ru [phw1202] were [MeOH/Et2O diffusion]. A suitable crystal was selected and [oil on loop] on a Oxford Diffraction Super Nova 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. Palatinus, L. & Chapuis, G. (2007). SUPERFLIP - a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions. J. Appl. Cryst. 40, 786-790.
  3. XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122

Crystal structure determination of [phw1202]

Crystal Data. C24H26.4977Cl2N6Ru, =570.98, triclinic, a = 10.5125(7) Å, b = 12.8761(8) Å, c = 13.0224(9) Å, α = 102.955(6)°, β = 110.920(6)°, γ = 107.384(6)°, = 1459.07(16) Å3, T = 110.00(10), space group P-1 (no. 2), Z = 2, μ(Mo Kα) = 0.741, 15679 reflections measured, 9142 unique (Rint = 0.0248) which were used in all calculations. The final wR2 was 0.1330 (all data) and R1 was 0.0491 (>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.