phw1103
Crystal Submitted by: |
Luisa Ciano |
Crystal Submitted on: |
|
Data Collected on: |
24/03/2011 |
Structure Solved by: |
Adrian Whitwood |
|
|
Table 1: Crystal data and structure refinement for phw1103
Identification code
|
phw1103
|
Empirical formula
|
C29H39Cl2CoN6O2.5
|
Formula weight
|
641.49
|
Temperature / K
|
110.0
|
Crystal system
|
monoclinic
|
Space group
|
P21/n
|
a / Å, b / Å, c / Å
|
11.3868(9), 14.0237(11), 19.2597(15)
|
α/°, β/°, γ/°
|
90.00, 99.711(9), 90.00
|
Volume / Å3
|
3031.4(4)
|
Z
|
4
|
ρcalc / mg mm-3
|
1.406
|
μ / mm‑1
|
0.782
|
F(000)
|
1344
|
Crystal size / mm3
|
0.3941 × 0.1767 × 0.0965
|
2Θ range for data collection
|
5.82 to 55.9°
|
Index ranges
|
-14 ≤ h ≤ 14, -17 ≤ k ≤ 12, -24 ≤ l ≤ 21
|
Reflections collected
|
12340
|
Independent reflections
|
6108[R(int) = 0.0218]
|
Data/restraints/parameters
|
6108/6/382
|
Goodness-of-fit on F2
|
1.043
|
Final R indexes [I>2σ (I)]
|
R1 = 0.0497, wR2 =
0.1215
|
Final R indexes [all data]
|
R1 = 0.0589, wR2 = 0.1284
|
Largest diff. peak/hole / e Å-3
|
1.412/-0.735
|
Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for phw1103. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
Atom | x | y | z | U(eq) |
C1 | 4742(3) | 790(2) | 3150.1(15) | 22.5(6) |
C2 | 4175(3) | 873(2) | 2375.9(15) | 23.5(6) |
C3 | 4087(3) | 1902(2) | 2109.7(15) | 23.4(6) |
C4 | 5312(3) | 2385(2) | 2259.0(16) | 23.9(6) |
C5 | 5904(3) | 2326(2) | 3034.6(15) | 21.6(6) |
C6 | 5950(3) | 1300(2) | 3300.9(15) | 22.6(6) |
C7 | 3783(3) | 738(2) | 4146.2(15) | 22.1(6) |
C8 | 3203(2) | 1220(2) | 4672.3(15) | 21.3(6) |
C9 | 2916(3) | 729(2) | 5245.6(16) | 26.3(7) |
C10 | 2477(3) | 1239(3) | 5765.0(16) | 30.2(7) |
C11 | 2379(3) | 2218(3) | 5694.8(16) | 28.6(7) |
C12 | 2666(3) | 2651(2) | 5100.3(15) | 23.3(6) |
C13 | 2193(3) | 2609(2) | 2097.1(15) | 21.2(6) |
C14 | 1249(3) | 2933(2) | 2475.0(15) | 20.1(6) |
C15 | 107(3) | 3151(2) | 2127.8(16) | 25.3(7) |
C16 | -762(3) | 3385(2) | 2526.0(17) | 27.8(7) |
C17 | -467(3) | 3388(2) | 3251.5(17) | 25.6(7) |
C18 | 694(3) | 3151(2) | 3557.3(16) | 22.6(6) |
C19 | 5626(3) | 3759(2) | 3634.3(15) | 21.7(6) |
C20 | 4841(3) | 4436(2) | 3909.5(15) | 20.5(6) |
C21 | 5231(3) | 5344(2) | 4116.6(16) | 25.6(7) |
C22 | 4438(3) | 5969(2) | 4345.6(17) | 29.6(7) |
C23 | 3285(3) | 5670(2) | 4346.9(17) | 29.4(7) |
C24 | 2952(3) | 4751(2) | 4119.9(16) | 25.0(6) |
Co1 | 3444.9(3) | 2643.8(3) | 3564.89(19) | 16.18(12) |
N1 | 3975(2) | 1208.4(16) | 3615.0(12) | 18.1(5) |
N2 | 3201(2) | 2398.7(17) | 2454.1(12) | 19.8(5) |
N3 | 5212(2) | 2943.6(17) | 3435.3(12) | 19.2(5) |
N4 | 3051(2) | 2169.3(18) | 4582.7(12) | 19.6(5) |
N5 | 1550(2) | 2935.9(17) | 3186.5(12) | 19.3(5) |
N6 | 3711(2) | 4133.8(17) | 3905.5(13) | 20.6(5) |
C25 | 8773(5) | 1852(4) | 4694(3) | 48.0(14) |
C26 | 9238(6) | 1542(5) | 5433(3) | 65.6(17) |
O1 | 7896(17) | 2590(15) | 4630(8) | 65(3) |
C25A | 8971(15) | 2276(10) | 5116(9) | 48.0(14) |
C26A | 9359(18) | 1343(11) | 4838(11) | 65.6(17) |
O1A | 8040.0(5) | 2530.0(5) | 4560.0(2) | 65(3) |
C27 | 5406(6) | 5468(4) | 1841(3) | 81.0(17) |
C28 | 4276(5) | 5345(4) | 2068(3) | 73.2(16) |
O2 | 6274(3) | 4756(2) | 2078.9(19) | 55.4(8) |
C29 | 9645(11) | 4652(8) | 5017(4) | 68(2) |
C30 | 10107(11) | 5612(8) | 4832(6) | 68(2) |
O3 | 9563(6) | 4621(5) | 5741(3) | 64.0(18) |
Cl1 | 3987.1(7) | 8355.0(5) | 4663.6(4) | 24.84(18) |
Cl2 | 7867.1(8) | 5529.5(7) | 3394.1(6) | 46.0(3) |
Table 3 Anisotropic Displacement Parameters (Å2×103) for phw1103. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+...+2hka×b×U12]
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
C1 | 27.8(15) | 16.8(14) | 23.9(15) | -2.5(12) | 7.3(12) | 3.4(12) |
C2 | 29.2(16) | 22.6(15) | 19.7(14) | -7.8(12) | 7.0(12) | 1.5(12) |
C3 | 27.5(15) | 27.4(16) | 15.4(13) | -2.0(12) | 4.6(11) | 3.0(13) |
C4 | 27.7(16) | 25.1(16) | 21.2(15) | 1.6(12) | 10.7(12) | 2.8(12) |
C5 | 19.6(14) | 23.9(15) | 22.2(14) | -2.6(12) | 6.5(11) | -0.3(12) |
C6 | 24.1(15) | 23.2(15) | 20.7(14) | -2.9(12) | 4.5(11) | 6.8(12) |
C7 | 24.4(15) | 17.3(14) | 24.2(15) | 1.1(12) | 2.8(12) | -1.3(11) |
C8 | 18.1(13) | 24.9(16) | 19.5(14) | -0.2(12) | -0.8(11) | -1.1(11) |
C9 | 23.0(15) | 32.1(17) | 23.6(15) | 4.9(13) | 3.2(12) | -5.6(13) |
C10 | 22.2(15) | 48(2) | 20.6(15) | 2.3(14) | 3.2(12) | -9.2(14) |
C11 | 19.6(15) | 47(2) | 19.8(15) | -7.3(14) | 4.3(12) | -3.2(14) |
C12 | 17.8(14) | 31.0(17) | 20.3(14) | -6.2(13) | 0.9(11) | -0.4(12) |
C13 | 28.0(15) | 18.7(14) | 16.0(13) | 0.4(11) | 1.0(11) | -0.8(12) |
C14 | 23.3(14) | 15.5(14) | 20.5(14) | -1.0(12) | 0.6(11) | -1.3(11) |
C15 | 27.9(16) | 22.4(16) | 23.2(15) | 2.9(13) | -2.2(12) | 1.7(12) |
C16 | 22.8(15) | 27.6(17) | 31.1(17) | 4.5(14) | -1.2(13) | 3.0(12) |
C17 | 21.6(15) | 25.6(16) | 29.5(16) | -0.5(13) | 4.4(12) | 1.7(12) |
C18 | 22.5(15) | 22.3(15) | 22.5(15) | -3.2(12) | 1.9(12) | -1.6(12) |
C19 | 23.7(15) | 21.6(15) | 19.2(14) | 1.5(12) | 2.1(11) | -2.9(12) |
C20 | 26.9(15) | 17.4(14) | 16.2(13) | 3.4(11) | 0.2(11) | -1.5(11) |
C21 | 35.9(17) | 18.5(15) | 21.2(15) | 1.9(12) | 0.9(13) | -6.8(13) |
C22 | 44.4(19) | 15.8(15) | 25.6(16) | 0.3(13) | -2.5(14) | -2.3(13) |
C23 | 39.2(18) | 19.6(15) | 26.1(16) | -2.5(13) | -4.0(14) | 10.8(14) |
C24 | 24.9(15) | 22.3(15) | 25.7(15) | -3.4(13) | -1.5(12) | 3.9(12) |
Co1 | 18.2(2) | 14.8(2) | 15.2(2) | -1.93(14) | 1.98(14) | 0.69(14) |
N1 | 22.5(12) | 14.1(11) | 17.5(11) | -1.3(10) | 3.1(9) | -1.4(9) |
N2 | 24.0(13) | 19.0(12) | 16.8(11) | 0(1) | 4.6(10) | 1.9(10) |
N3 | 20.8(12) | 18.0(12) | 18.6(12) | 0.4(10) | 2.8(9) | 1.7(10) |
N4 | 17.3(11) | 23.8(13) | 17.3(12) | -2(1) | 1.7(9) | -0.2(10) |
N5 | 18.8(12) | 18.8(12) | 19.3(12) | -2.4(10) | 0.3(9) | -1.3(9) |
N6 | 25.1(12) | 15.0(12) | 19.8(12) | -0.7(10) | -1.7(10) | 1.9(10) |
C25 | 53(3) | 41(3) | 56(3) | -9(3) | 31(3) | -14(3) |
O1 | 58(5) | 56(3) | 84(4) | 13(3) | 21(4) | -7(2) |
C25A | 53(3) | 41(3) | 56(3) | -9(3) | 31(3) | -14(3) |
O1A | 58(5) | 56(3) | 84(4) | 13(3) | 21(4) | -7(2) |
C27 | 103(5) | 44(3) | 91(4) | 23(3) | 1(4) | -5(3) |
C28 | 92(4) | 61(3) | 67(3) | 16(3) | 17(3) | 33(3) |
O2 | 70(2) | 41.0(17) | 61(2) | -8.6(16) | 26.1(18) | -1.8(15) |
O3 | 62(4) | 79(5) | 54(4) | -3(3) | 18(3) | -1(4) |
Cl1 | 29.0(4) | 19.3(4) | 24.8(4) | -2.4(3) | 0.3(3) | 1.9(3) |
Cl2 | 37.5(5) | 33.9(5) | 70.4(7) | 7.2(5) | 19.8(5) | -4.7(4) |
Table 4 Bond Lengths for phw1103.
Atom | Atom | Length/Å | | Atom | Atom | Length/Å |
C1 | C2 | 1.526(4) | | C18 | N5 | 1.336(4) |
C1 | C6 | 1.534(4) | | C19 | C20 | 1.463(4) |
C1 | N1 | 1.474(4) | | C19 | N3 | 1.271(4) |
C2 | C3 | 1.529(4) | | C20 | C21 | 1.385(4) |
C3 | C4 | 1.534(4) | | C20 | N6 | 1.354(4) |
C3 | N2 | 1.473(4) | | C21 | C22 | 1.382(5) |
C4 | C5 | 1.534(4) | | C22 | C23 | 1.379(5) |
C5 | C6 | 1.525(4) | | C23 | C24 | 1.393(4) |
C5 | N3 | 1.474(4) | | C24 | N6 | 1.336(4) |
C7 | C8 | 1.465(4) | | Co1 | N1 | 2.099(2) |
C7 | N1 | 1.267(4) | | Co1 | N2 | 2.138(2) |
C8 | C9 | 1.387(4) | | Co1 | N3 | 2.111(2) |
C8 | N4 | 1.350(4) | | Co1 | N4 | 2.187(2) |
C9 | C10 | 1.390(5) | | Co1 | N5 | 2.197(2) |
C10 | C11 | 1.382(5) | | Co1 | N6 | 2.196(2) |
C11 | C12 | 1.383(5) | | C25 | C26 | 1.497(4) |
C12 | N4 | 1.338(4) | | C25 | O1 | 1.429(5) |
C13 | C14 | 1.468(4) | | C25A | C26A | 1.508(5) |
C13 | N2 | 1.269(4) | | C25A | O1A | 1.425(5) |
C14 | C15 | 1.392(4) | | C27 | C28 | 1.438(8) |
C14 | N5 | 1.355(4) | | C27 | O2 | 1.425(6) |
C15 | C16 | 1.390(5) | | C29 | C30 | 1.509(5) |
C16 | C17 | 1.381(4) | | C29 | O3 | 1.414(5) |
C17 | C18 | 1.393(4) | | | | |
Table 5 Bond Angles for phw1103.
Atom | Atom | Atom | Angle/˚ | | Atom | Atom | Atom | Angle/˚ |
C2 | C1 | C6 | 111.6(2) | | N1 | Co1 | N3 | 85.64(9) |
N1 | C1 | C2 | 111.5(2) | | N1 | Co1 | N4 | 76.58(9) |
N1 | C1 | C6 | 107.7(2) | | N1 | Co1 | N5 | 116.92(9) |
C1 | C2 | C3 | 113.1(2) | | N1 | Co1 | N6 | 151.02(9) |
C2 | C3 | C4 | 110.4(2) | | N2 | Co1 | N4 | 146.73(9) |
N2 | C3 | C2 | 107.9(2) | | N2 | Co1 | N5 | 75.12(9) |
N2 | C3 | C4 | 112.2(2) | | N2 | Co1 | N6 | 116.11(9) |
C5 | C4 | C3 | 113.3(2) | | N3 | Co1 | N2 | 83.08(9) |
C6 | C5 | C4 | 111.3(2) | | N3 | Co1 | N4 | 120.68(9) |
N3 | C5 | C4 | 107.0(2) | | N3 | Co1 | N5 | 145.71(9) |
N3 | C5 | C6 | 111.7(2) | | N3 | Co1 | N6 | 76.10(9) |
C5 | C6 | C1 | 113.4(2) | | N4 | Co1 | N5 | 90.89(9) |
N1 | C7 | C8 | 118.5(3) | | N4 | Co1 | N6 | 93.47(9) |
C9 | C8 | C7 | 121.1(3) | | N6 | Co1 | N5 | 89.99(9) |
N4 | C8 | C7 | 115.4(3) | | C1 | N1 | Co1 | 123.28(18) |
N4 | C8 | C9 | 123.3(3) | | C7 | N1 | C1 | 118.9(2) |
C8 | C9 | C10 | 118.6(3) | | C7 | N1 | Co1 | 116.7(2) |
C11 | C10 | C9 | 118.3(3) | | C3 | N2 | Co1 | 122.90(18) |
C10 | C11 | C12 | 119.4(3) | | C13 | N2 | C3 | 119.4(2) |
N4 | C12 | C11 | 123.2(3) | | C13 | N2 | Co1 | 117.3(2) |
N2 | C13 | C14 | 118.3(3) | | C5 | N3 | Co1 | 123.30(18) |
C15 | C14 | C13 | 122.2(3) | | C19 | N3 | C5 | 118.9(3) |
N5 | C14 | C13 | 114.9(2) | | C19 | N3 | Co1 | 117.1(2) |
N5 | C14 | C15 | 122.8(3) | | C8 | N4 | Co1 | 111.92(19) |
C16 | C15 | C14 | 118.8(3) | | C12 | N4 | C8 | 117.0(3) |
C17 | C16 | C15 | 119.0(3) | | C12 | N4 | Co1 | 131.0(2) |
C16 | C17 | C18 | 118.6(3) | | C14 | N5 | Co1 | 113.69(19) |
N5 | C18 | C17 | 123.6(3) | | C18 | N5 | C14 | 117.3(2) |
N3 | C19 | C20 | 118.4(3) | | C18 | N5 | Co1 | 128.98(19) |
C21 | C20 | C19 | 121.1(3) | | C20 | N6 | Co1 | 112.51(19) |
N6 | C20 | C19 | 115.6(3) | | C24 | N6 | C20 | 117.3(3) |
N6 | C20 | C21 | 123.2(3) | | C24 | N6 | Co1 | 130.2(2) |
C22 | C21 | C20 | 118.7(3) | | O1 | C25 | C26 | 115.0(8) |
C23 | C22 | C21 | 118.8(3) | | O1A | C25A | C26A | 100(2) |
C22 | C23 | C24 | 119.3(3) | | O2 | C27 | C28 | 115.2(4) |
N6 | C24 | C23 | 122.7(3) | | O3 | C29 | C30 | 110.2(7) |
N1 | Co1 | N2 | 83.09(9) | | | | | |
Table 6 Torsion Angles for phw1103.
A | B | C | D | Angle/˚ |
C1 | C2 | C3 | C4 | 53.9(3) |
C1 | C2 | C3 | N2 | -68.9(3) |
C2 | C1 | C6 | C5 | 51.5(3) |
C2 | C1 | N1 | C7 | 132.4(3) |
C2 | C1 | N1 | Co1 | -59.9(3) |
C2 | C3 | C4 | C5 | -53.9(3) |
C2 | C3 | N2 | C13 | -107.7(3) |
C2 | C3 | N2 | Co1 | 64.8(3) |
C3 | C4 | C5 | C6 | 52.8(3) |
C3 | C4 | C5 | N3 | -69.5(3) |
C4 | C3 | N2 | C13 | 130.6(3) |
C4 | C3 | N2 | Co1 | -56.9(3) |
C4 | C5 | C6 | C1 | -51.2(3) |
C4 | C5 | N3 | C19 | -102.7(3) |
C4 | C5 | N3 | Co1 | 67.5(3) |
C6 | C1 | C2 | C3 | -53.0(3) |
C6 | C1 | N1 | C7 | -104.9(3) |
C6 | C1 | N1 | Co1 | 62.8(3) |
C6 | C5 | N3 | C19 | 135.3(3) |
C6 | C5 | N3 | Co1 | -54.5(3) |
C7 | C8 | C9 | C10 | 173.6(3) |
C7 | C8 | N4 | C12 | -171.6(2) |
C7 | C8 | N4 | Co1 | 10.1(3) |
C8 | C7 | N1 | C1 | 169.2(2) |
C8 | C7 | N1 | Co1 | 0.7(3) |
C8 | C9 | C10 | C11 | -1.8(4) |
C9 | C8 | N4 | C12 | 3.9(4) |
C9 | C8 | N4 | Co1 | -174.4(2) |
C9 | C10 | C11 | C12 | 2.9(4) |
C10 | C11 | C12 | N4 | -0.6(5) |
C11 | C12 | N4 | C8 | -2.7(4) |
C11 | C12 | N4 | Co1 | 175.1(2) |
C13 | C14 | C15 | C16 | 175.3(3) |
C13 | C14 | N5 | C18 | -174.7(3) |
C13 | C14 | N5 | Co1 | 8.0(3) |
C14 | C13 | N2 | C3 | 168.4(3) |
C14 | C13 | N2 | Co1 | -4.5(4) |
C14 | C15 | C16 | C17 | -0.4(5) |
C15 | C14 | N5 | C18 | 0.7(4) |
C15 | C14 | N5 | Co1 | -176.5(2) |
C15 | C16 | C17 | C18 | -0.2(5) |
C16 | C17 | C18 | N5 | 1.2(5) |
C17 | C18 | N5 | C14 | -1.4(4) |
C17 | C18 | N5 | Co1 | 175.3(2) |
C19 | C20 | C21 | C22 | 177.4(3) |
C19 | C20 | N6 | C24 | -176.7(3) |
C19 | C20 | N6 | Co1 | 5.0(3) |
C20 | C19 | N3 | C5 | 168.4(2) |
C20 | C19 | N3 | Co1 | -2.4(3) |
C20 | C21 | C22 | C23 | -1.2(4) |
C21 | C20 | N6 | C24 | -0.6(4) |
C21 | C20 | N6 | Co1 | -178.8(2) |
C21 | C22 | C23 | C24 | 0.2(5) |
C22 | C23 | C24 | N6 | 0.7(5) |
C23 | C24 | N6 | C20 | -0.5(4) |
C23 | C24 | N6 | Co1 | 177.3(2) |
N1 | C1 | C2 | C3 | 67.5(3) |
N1 | C1 | C6 | C5 | -71.2(3) |
N1 | C7 | C8 | C9 | 176.7(3) |
N1 | C7 | C8 | N4 | -7.7(4) |
N1 | Co1 | N2 | C3 | -45.8(2) |
N1 | Co1 | N2 | C13 | 126.9(2) |
N1 | Co1 | N3 | C5 | 36.1(2) |
N1 | Co1 | N3 | C19 | -153.5(2) |
N1 | Co1 | N4 | C8 | -7.46(18) |
N1 | Co1 | N4 | C12 | 174.6(3) |
N1 | Co1 | N5 | C14 | -81.8(2) |
N1 | Co1 | N5 | C18 | 101.4(3) |
N1 | Co1 | N6 | C20 | 47.8(3) |
N1 | Co1 | N6 | C24 | -130.1(3) |
N2 | C3 | C4 | C5 | 66.4(3) |
N2 | C13 | C14 | C15 | -178.1(3) |
N2 | C13 | C14 | N5 | -2.6(4) |
N2 | Co1 | N1 | C1 | 42.1(2) |
N2 | Co1 | N1 | C7 | -149.9(2) |
N2 | Co1 | N3 | C5 | -47.4(2) |
N2 | Co1 | N3 | C19 | 122.9(2) |
N2 | Co1 | N4 | C8 | 46.4(3) |
N2 | Co1 | N4 | C12 | -131.5(2) |
N2 | Co1 | N5 | C14 | -7.72(19) |
N2 | Co1 | N5 | C18 | 175.4(3) |
N2 | Co1 | N6 | C20 | -79.6(2) |
N2 | Co1 | N6 | C24 | 102.4(3) |
N3 | C5 | C6 | C1 | 68.3(3) |
N3 | C19 | C20 | C21 | -178.2(3) |
N3 | C19 | C20 | N6 | -2.0(4) |
N3 | Co1 | N1 | C1 | -41.4(2) |
N3 | Co1 | N1 | C7 | 126.6(2) |
N3 | Co1 | N2 | C3 | 40.6(2) |
N3 | Co1 | N2 | C13 | -146.7(2) |
N3 | Co1 | N4 | C8 | -84.0(2) |
N3 | Co1 | N4 | C12 | 98.0(3) |
N3 | Co1 | N5 | C14 | 44.6(3) |
N3 | Co1 | N5 | C18 | -132.2(2) |
N3 | Co1 | N6 | C20 | -4.68(19) |
N3 | Co1 | N6 | C24 | 177.4(3) |
N4 | C8 | C9 | C10 | -1.7(4) |
N4 | Co1 | N1 | C1 | -164.4(2) |
N4 | Co1 | N1 | C7 | 3.6(2) |
N4 | Co1 | N2 | C3 | -98.1(3) |
N4 | Co1 | N2 | C13 | 74.5(3) |
N4 | Co1 | N3 | C5 | 107.7(2) |
N4 | Co1 | N3 | C19 | -81.9(2) |
N4 | Co1 | N5 | C14 | -157.2(2) |
N4 | Co1 | N5 | C18 | 26.0(3) |
N4 | Co1 | N6 | C20 | 116.09(19) |
N4 | Co1 | N6 | C24 | -61.8(3) |
N5 | C14 | C15 | C16 | 0.2(5) |
N5 | Co1 | N1 | C1 | 111.6(2) |
N5 | Co1 | N1 | C7 | -80.5(2) |
N5 | Co1 | N2 | C3 | -166.1(2) |
N5 | Co1 | N2 | C13 | 6.6(2) |
N5 | Co1 | N3 | C5 | -97.8(2) |
N5 | Co1 | N3 | C19 | 72.5(3) |
N5 | Co1 | N4 | C8 | 110.05(19) |
N5 | Co1 | N4 | C12 | -67.9(3) |
N5 | Co1 | N6 | C20 | -153.0(2) |
N5 | Co1 | N6 | C24 | 29.0(3) |
N6 | C20 | C21 | C22 | 1.5(4) |
N6 | Co1 | N1 | C1 | -92.0(3) |
N6 | Co1 | N1 | C7 | 76.0(3) |
N6 | Co1 | N2 | C3 | 111.4(2) |
N6 | Co1 | N2 | C13 | -75.9(2) |
N6 | Co1 | N3 | C5 | -166.5(2) |
N6 | Co1 | N3 | C19 | 3.8(2) |
N6 | Co1 | N4 | C8 | -159.90(19) |
N6 | Co1 | N4 | C12 | 22.2(3) |
N6 | Co1 | N5 | C14 | 109.4(2) |
N6 | Co1 | N5 | C18 | -67.5(3) |
Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for phw1103.
Atom | x | y | z | U(eq) |
H1 | 4867 | 100 | 3270 | 27 |
H2A | 3365 | 593 | 2311 | 28 |
H2B | 4651 | 497 | 2088 | 28 |
H3 | 3801 | 1897 | 1589 | 28 |
H4A | 5841 | 2080 | 1965 | 29 |
H4B | 5222 | 3064 | 2120 | 29 |
H5 | 6735 | 2578 | 3083 | 26 |
H6A | 6238 | 1300 | 3816 | 27 |
H6B | 6533 | 939 | 3076 | 27 |
H7 | 4011 | 87 | 4202 | 27 |
H9 | 3017 | 57 | 5283 | 32 |
H10 | 2250 | 923 | 6158 | 36 |
H11 | 2117 | 2590 | 6052 | 34 |
H12 | 2587 | 3324 | 5057 | 28 |
H13 | 2053 | 2558 | 1598 | 25 |
H15 | -75 | 3141 | 1628 | 30 |
H16 | -1547 | 3542 | 2303 | 33 |
H17 | -1043 | 3547 | 3536 | 31 |
H18 | 887 | 3142 | 4057 | 27 |
H19 | 6425 | 3924 | 3605 | 26 |
H21 | 6027 | 5534 | 4102 | 31 |
H22 | 4684 | 6592 | 4499 | 35 |
H23 | 2724 | 6087 | 4501 | 35 |
H24 | 2153 | 4555 | 4117 | 30 |
H25C | 9452 | 2076 | 4477 | 58 |
H25D | 8424 | 1291 | 4422 | 58 |
H26D | 9780 | 1001 | 5425 | 98 |
H26E | 8571 | 1351 | 5664 | 98 |
H26F | 9668 | 2071 | 5694 | 98 |
H1B | 7345 | 2430 | 4846 | 98 |
H25A | 8675 | 2191 | 5567 | 58 |
H25B | 9621 | 2753 | 5178 | 58 |
H26A | 8769 | 1138 | 4435 | 98 |
H26B | 9426 | 859 | 5209 | 98 |
H26C | 10134 | 1427 | 4689 | 98 |
H1A | 7757 | 2035 | 4345 | 98 |
H27A | 5272 | 5478 | 1319 | 97 |
H27B | 5734 | 6097 | 2007 | 97 |
H28A | 3709 | 5817 | 1833 | 110 |
H28B | 4375 | 5433 | 2579 | 110 |
H28C | 3973 | 4702 | 1945 | 110 |
H2 | 6720.0(3) | 4970.0(3) | 2442(19) | 21(9) |
H29A | 8849 | 4539 | 4732 | 82 |
H29B | 10188 | 4144 | 4907 | 82 |
H30A | 10248 | 5602 | 4344 | 102 |
H30B | 10856 | 5751 | 5148 | 102 |
H30C | 9519 | 6105 | 4884 | 102 |
H3A | 9808 | 4090 | 5908 | 96 |
[RSC Journal Format]
Experimental
Single crystals of C29H39Cl2CoN6O2.5
[phw1103]
were recrystallised from
[solvents]
mounted in inert oil and transferred to the cold gas stream of the diffractometer.
Crystal structure determination of
[phw1103]
Crystal Data.
C29H39Cl2CoN6O2.5,
M =641.49,
monoclinic,
a = 11.3868(9) Å, b = 14.0237(11) Å, c = 19.2597(15) Å, β = 99.711(9)°,
U = 3031.4(4) Å3,
T = 110.0,
space group P21/n (no. 14),
Z = 4,
μ(Mo Kα) = 0.782,
12340 reflections measured,
6108 unique (Rint = 0.0218) which were used in all calculations.
The final wR(F2) was 0.1284 (all data).
This report has been created with Olex2, compiled on 2011.02.15 svn.r1672. Please let us know if there are any errors or if you would like to have additional featrues.