phw1106_twin1_hklf4
Crystal Submitted by: |
LC |
Crystal Submitted on: |
20/4/2011 |
Data Collected on: |
27/42011 |
Structure Solved by: |
RJT |
|
|
Table 1: Crystal data and structure refinement for phw1106_twin1_hklf4
Identification code
|
phw1106_twin1_hklf4
|
Empirical formula
|
C24H30N6Cl4Co2
|
Formula weight
|
662.20
|
Temperature / K
|
110.0
|
Crystal system
|
monoclinic
|
Space group
|
P21
|
a / Å, b / Å, c / Å
|
9.6223(3), 14.7571(3), 10.6813(3)
|
α/°, β/°, γ/°
|
90.00, 115.949(4), 90.00
|
Volume / Å3
|
1363.82(7)
|
Z
|
2
|
ρcalc / mg mm-3
|
1.613
|
μ / mm‑1
|
1.634
|
F(000)
|
676
|
Crystal size / mm3
|
0.06 × 0.04 × 0.04
|
2Θ range for data collection
|
6.96 to 58.22°
|
Index ranges
|
-12 ≤ h ≤ 12, -20 ≤ k ≤ 19, -14 ≤ l ≤ 14
|
Reflections collected
|
13897
|
Independent reflections
|
5903[R(int) = 0.0319]
|
Data/restraints/parameters
|
5903/1/334
|
Goodness-of-fit on F2
|
1.040
|
Final R indexes [I>2σ (I)]
|
R1 = 0.0349, wR2 =
0.0835
|
Final R indexes [all data]
|
R1 = 0.0417, wR2 = 0.0854
|
Largest diff. peak/hole / e Å-3
|
0.472/-0.694
|
Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for phw1106_twin1_hklf4. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
Atom | x | y | z | U(eq) |
C1 | -1078(4) | 1779(3) | 6742(4) | 22.8(9) |
C2 | -1375(4) | 1494(3) | 5278(4) | 25.2(9) |
C3 | -680(4) | 595(3) | 5176(4) | 23.4(8) |
C4 | -1143(4) | -144(3) | 5924(4) | 23.4(9) |
C5 | -837(4) | 99(3) | 7402(4) | 19.7(8) |
C6 | -1520(4) | 1018(3) | 7460(4) | 24.0(8) |
C7 | 965(4) | 2904(3) | 7174(4) | 21.5(8) |
C8 | 2650(4) | 2976(2) | 7573(3) | 17.5(7) |
C9 | 3357(5) | 3805(3) | 7707(4) | 25.8(9) |
C10 | 4891(6) | 3846(3) | 7965(5) | 34.5(11) |
C11 | 5683(5) | 3052(3) | 8094(4) | 32.9(10) |
C12 | 4915(4) | 2240(3) | 7969(4) | 20.6(8) |
C13 | 1751(5) | -79(3) | 5350(4) | 23.1(8) |
C14 | 3377(5) | -257(2) | 6382(4) | 20.9(8) |
C15 | 4343(5) | -822(3) | 6085(5) | 27.1(10) |
C16 | 5761(5) | -1056(3) | 7135(6) | 33.6(11) |
C17 | 6207(5) | -699(3) | 8451(5) | 29(1) |
C18 | 5227(5) | -113(3) | 8668(4) | 23.6(8) |
C19 | 1181(4) | 56(3) | 9813(4) | 18.6(8) |
C20 | 2480(4) | 677(2) | 10694(4) | 15.2(7) |
C21 | 2855(4) | 789(3) | 12089(4) | 18.1(8) |
C22 | 4071(4) | 1335(3) | 12896(4) | 21.7(8) |
C23 | 4897(4) | 1758(3) | 12297(4) | 21.0(8) |
C24 | 4457(4) | 1622(3) | 10893(4) | 20.9(8) |
Co1 | 2231.2(5) | 1010.7(3) | 7872.6(4) | 12.67(11) |
N1 | 552(4) | 2039(2) | 7607(3) | 18.5(7) |
N2 | 1034(4) | 685(2) | 5722(3) | 18.6(7) |
N3 | 851(4) | 59(2) | 8326(3) | 16.0(6) |
N4 | 3427(3) | 2201(2) | 7718(3) | 15.3(6) |
N5 | 3825(3) | 107(2) | 7661(3) | 16.1(6) |
N6 | 3267(3) | 1097(2) | 10089(3) | 15.1(6) |
Cl3 | 7756.5(11) | 3111.0(6) | 2057.7(10) | 23.0(2) |
Cl4 | 10305.7(10) | 2821.8(6) | 333.6(9) | 21.31(19) |
Cl5 | 11742.1(10) | 2388.5(6) | 4099.5(9) | 20.04(19) |
Cl6 | 8809.0(11) | 784.7(6) | 1527.1(10) | 22.4(2) |
Co2 | 9657.2(5) | 2238.1(3) | 1983.6(5) | 15.65(12) |
Table 3 Anisotropic Displacement Parameters (Å2×103) for phw1106_twin1_hklf4. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+...+2hka×b×U12]
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
C1 | 10.8(18) | 27(2) | 30(2) | 9.4(17) | 8.4(16) | 6.8(15) |
C2 | 11.5(19) | 35(2) | 25(2) | 12.4(18) | 3.8(16) | -1.9(15) |
C3 | 22(2) | 29(2) | 16.8(19) | -0.6(16) | 6.8(16) | -8.5(16) |
C4 | 16.3(19) | 28(2) | 18.4(19) | -2.5(16) | 1.0(15) | -11.3(16) |
C5 | 16.1(19) | 22(2) | 22.8(19) | 0.8(16) | 10.2(16) | -5.6(15) |
C6 | 15.7(18) | 29(2) | 29(2) | 4.9(19) | 11.2(15) | -2.1(18) |
C7 | 27(2) | 14.0(18) | 25.1(19) | 5.5(16) | 12.2(16) | 2.8(16) |
C8 | 26(2) | 15.7(18) | 9.4(15) | -0.7(14) | 6.9(14) | -1.2(15) |
C9 | 29(2) | 17(2) | 26(2) | -0.8(16) | 7.2(18) | -6.7(16) |
C10 | 34(3) | 19(2) | 46(3) | -0.3(19) | 14(2) | -12.0(19) |
C11 | 29(2) | 34(3) | 32(2) | 4.5(19) | 9.6(19) | -14.5(19) |
C12 | 16.3(18) | 24.4(19) | 26.0(19) | 3.0(17) | 13.9(15) | -3.6(17) |
C13 | 34(2) | 22.3(19) | 17.6(18) | -7.7(16) | 15.8(17) | -10.1(17) |
C14 | 27(2) | 18(2) | 28(2) | -2.3(15) | 21.1(17) | -4.4(15) |
C15 | 29(2) | 23(2) | 40(2) | -10.6(18) | 26(2) | -11.2(18) |
C16 | 35(3) | 19(2) | 68(3) | -7(2) | 42(3) | -4.4(18) |
C17 | 19(2) | 23(2) | 51(3) | 3.2(19) | 21(2) | 0.1(16) |
C18 | 21(2) | 21.0(19) | 31(2) | 1.2(17) | 13.9(17) | -2.0(15) |
C19 | 21.4(19) | 17.9(19) | 18.6(18) | -1.0(15) | 10.9(15) | -4.2(15) |
C20 | 13.4(17) | 13.3(17) | 19.5(18) | 1.4(14) | 7.9(14) | 2.6(13) |
C21 | 14.8(18) | 20(2) | 21.6(18) | 3.6(15) | 9.8(15) | 5.5(14) |
C22 | 18.2(19) | 30(2) | 15.3(18) | -0.5(15) | 5.3(15) | 6.8(16) |
C23 | 16.3(19) | 24(2) | 16.2(18) | -0.5(15) | 1.0(15) | 0.0(15) |
C24 | 18(2) | 24(2) | 18.8(19) | 0.0(15) | 6.4(15) | -3.4(15) |
Co1 | 13.0(2) | 12.9(2) | 13.2(2) | 0.32(19) | 6.80(18) | -0.78(19) |
N1 | 20.2(16) | 19.2(17) | 17.6(15) | 4.6(13) | 9.9(13) | 2.0(13) |
N2 | 20.1(17) | 19.0(16) | 17.7(16) | 3.5(13) | 9.2(13) | -2.2(13) |
N3 | 14.7(16) | 17.1(16) | 19.0(16) | -0.9(13) | 10.0(13) | 0.1(12) |
N4 | 18.1(14) | 14.8(15) | 13.0(13) | -2.4(12) | 6.8(11) | -3.2(13) |
N5 | 17.4(16) | 14.6(16) | 21.5(16) | 1.4(13) | 13.5(13) | -2.7(12) |
N6 | 14.9(14) | 13.7(15) | 17.0(14) | -0.1(12) | 7.3(11) | 1.0(12) |
Cl3 | 20.6(5) | 19.0(5) | 35.6(5) | -1.4(4) | 18.1(4) | 0.6(3) |
Cl4 | 27.4(5) | 19.9(5) | 22.9(4) | 2.4(4) | 16.8(4) | 0.9(4) |
Cl5 | 21.6(4) | 20.1(5) | 18.2(4) | -0.9(3) | 8.5(3) | -3.2(3) |
Cl6 | 26.0(5) | 17.5(5) | 28.4(5) | -5.8(3) | 16.3(4) | -6.0(3) |
Co2 | 17.0(3) | 14.7(2) | 17.3(2) | -0.9(2) | 9.50(19) | -0.7(2) |
Table 4 Bond Lengths for phw1106_twin1_hklf4.
Atom | Atom | Length/Å | | Atom | Atom | Length/Å |
C1 | C2 | 1.521(6) | | C16 | C17 | 1.382(6) |
C1 | C6 | 1.521(5) | | C17 | C18 | 1.373(6) |
C1 | N1 | 1.481(5) | | C18 | N5 | 1.346(5) |
C2 | C3 | 1.511(6) | | C19 | C20 | 1.503(5) |
C3 | C4 | 1.529(5) | | C19 | N3 | 1.477(5) |
C3 | N2 | 1.495(5) | | C20 | C21 | 1.381(5) |
C4 | C5 | 1.517(5) | | C20 | N6 | 1.342(5) |
C5 | C6 | 1.521(6) | | C21 | C22 | 1.372(5) |
C5 | N3 | 1.487(5) | | C22 | C23 | 1.369(6) |
C7 | C8 | 1.488(5) | | C23 | C24 | 1.383(5) |
C7 | N1 | 1.471(5) | | C24 | N6 | 1.337(5) |
C8 | C9 | 1.376(5) | | Co1 | N1 | 2.143(3) |
C8 | N4 | 1.338(5) | | Co1 | N2 | 2.126(3) |
C9 | C10 | 1.379(7) | | Co1 | N3 | 2.129(3) |
C10 | C11 | 1.372(7) | | Co1 | N4 | 2.146(3) |
C11 | C12 | 1.382(6) | | Co1 | N5 | 2.118(3) |
C12 | N4 | 1.338(5) | | Co1 | N6 | 2.133(3) |
C13 | C14 | 1.491(6) | | Cl3 | Co2 | 2.2665(10) |
C13 | N2 | 1.464(5) | | Cl4 | Co2 | 2.2804(10) |
C14 | C15 | 1.385(5) | | Cl5 | Co2 | 2.2834(10) |
C14 | N5 | 1.351(5) | | Cl6 | Co2 | 2.2705(10) |
C15 | C16 | 1.378(7) | | | | |
Table 5 Bond Angles for phw1106_twin1_hklf4.
Atom | Atom | Atom | Angle/˚ | | Atom | Atom | Atom | Angle/˚ |
C2 | C1 | C6 | 110.2(3) | | N2 | Co1 | N3 | 89.98(12) |
N1 | C1 | C2 | 112.6(3) | | N2 | Co1 | N4 | 99.06(12) |
N1 | C1 | C6 | 109.3(3) | | N2 | Co1 | N6 | 169.10(12) |
C3 | C2 | C1 | 115.3(3) | | N3 | Co1 | N1 | 89.31(12) |
C2 | C3 | C4 | 110.4(3) | | N3 | Co1 | N4 | 165.09(12) |
N2 | C3 | C2 | 109.9(3) | | N3 | Co1 | N6 | 79.73(11) |
N2 | C3 | C4 | 112.5(3) | | N5 | Co1 | N1 | 166.15(12) |
C5 | C4 | C3 | 114.0(3) | | N5 | Co1 | N2 | 79.48(12) |
C4 | C5 | C6 | 111.3(3) | | N5 | Co1 | N3 | 99.34(12) |
N3 | C5 | C4 | 109.9(3) | | N5 | Co1 | N4 | 93.98(12) |
N3 | C5 | C6 | 111.9(3) | | N5 | Co1 | N6 | 98.52(11) |
C5 | C6 | C1 | 114.7(3) | | N6 | Co1 | N1 | 93.62(12) |
N1 | C7 | C8 | 112.5(3) | | N6 | Co1 | N4 | 91.76(11) |
C9 | C8 | C7 | 121.3(3) | | C1 | N1 | Co1 | 115.5(2) |
N4 | C8 | C7 | 117.1(3) | | C7 | N1 | C1 | 112.8(3) |
N4 | C8 | C9 | 121.5(4) | | C7 | N1 | Co1 | 111.4(2) |
C8 | C9 | C10 | 119.8(4) | | C3 | N2 | Co1 | 115.2(2) |
C11 | C10 | C9 | 118.8(4) | | C13 | N2 | C3 | 113.3(3) |
C10 | C11 | C12 | 118.7(4) | | C13 | N2 | Co1 | 111.7(2) |
N4 | C12 | C11 | 122.5(4) | | C5 | N3 | Co1 | 115.6(2) |
N2 | C13 | C14 | 113.7(3) | | C19 | N3 | C5 | 111.9(3) |
C15 | C14 | C13 | 122.0(4) | | C19 | N3 | Co1 | 112.6(2) |
N5 | C14 | C13 | 116.4(3) | | C8 | N4 | Co1 | 114.7(2) |
N5 | C14 | C15 | 121.5(4) | | C12 | N4 | C8 | 118.8(3) |
C16 | C15 | C14 | 119.3(4) | | C12 | N4 | Co1 | 125.6(3) |
C15 | C16 | C17 | 119.3(4) | | C14 | N5 | Co1 | 115.7(3) |
C18 | C17 | C16 | 118.8(4) | | C18 | N5 | C14 | 118.5(3) |
N5 | C18 | C17 | 122.6(4) | | C18 | N5 | Co1 | 125.8(3) |
N3 | C19 | C20 | 113.6(3) | | C20 | N6 | Co1 | 114.7(2) |
C21 | C20 | C19 | 120.1(3) | | C24 | N6 | C20 | 117.6(3) |
N6 | C20 | C19 | 118.0(3) | | C24 | N6 | Co1 | 126.9(3) |
N6 | C20 | C21 | 121.9(3) | | Cl3 | Co2 | Cl4 | 108.07(4) |
C22 | C21 | C20 | 119.7(3) | | Cl3 | Co2 | Cl5 | 106.45(4) |
C23 | C22 | C21 | 119.0(3) | | Cl3 | Co2 | Cl6 | 108.94(4) |
C22 | C23 | C24 | 118.4(4) | | Cl4 | Co2 | Cl5 | 108.01(4) |
N6 | C24 | C23 | 123.4(4) | | Cl6 | Co2 | Cl4 | 112.65(4) |
N1 | Co1 | N4 | 78.95(12) | | Cl6 | Co2 | Cl5 | 112.46(4) |
N2 | Co1 | N1 | 89.80(13) | | | | | |
Table 6 Torsion Angles for phw1106_twin1_hklf4.
A | B | C | D | Angle/˚ |
C1 | C2 | C3 | C4 | 51.9(4) |
C1 | C2 | C3 | N2 | -72.8(4) |
C2 | C1 | C6 | C5 | 50.5(4) |
C2 | C1 | N1 | C7 | 71.0(4) |
C2 | C1 | N1 | Co1 | -58.6(4) |
C2 | C3 | C4 | C5 | -51.3(4) |
C2 | C3 | N2 | C13 | -165.7(3) |
C2 | C3 | N2 | Co1 | 63.9(4) |
C3 | C4 | C5 | C6 | 51.2(4) |
C3 | C4 | C5 | N3 | -73.3(4) |
C4 | C3 | N2 | C13 | 70.8(4) |
C4 | C3 | N2 | Co1 | -59.6(4) |
C4 | C5 | C6 | C1 | -51.2(4) |
C4 | C5 | N3 | C19 | -165.3(3) |
C4 | C5 | N3 | Co1 | 64.0(3) |
C6 | C1 | C2 | C3 | -51.4(4) |
C6 | C1 | N1 | C7 | -166.2(3) |
C6 | C1 | N1 | Co1 | 64.2(4) |
C6 | C5 | N3 | C19 | 70.6(4) |
C6 | C5 | N3 | Co1 | -60.1(3) |
C7 | C8 | C9 | C10 | -174.7(4) |
C7 | C8 | N4 | C12 | 174.9(3) |
C7 | C8 | N4 | Co1 | -15.4(4) |
C8 | C7 | N1 | C1 | -155.1(3) |
C8 | C7 | N1 | Co1 | -23.4(4) |
C8 | C9 | C10 | C11 | -0.5(7) |
C9 | C8 | N4 | C12 | -1.4(5) |
C9 | C8 | N4 | Co1 | 168.3(3) |
C9 | C10 | C11 | C12 | -0.5(6) |
C10 | C11 | C12 | N4 | 0.6(6) |
C11 | C12 | N4 | C8 | 0.4(5) |
C11 | C12 | N4 | Co1 | -168.1(3) |
C13 | C14 | C15 | C16 | -171.5(4) |
C13 | C14 | N5 | C18 | 173.1(3) |
C13 | C14 | N5 | Co1 | -8.1(4) |
C14 | C13 | N2 | C3 | -151.0(3) |
C14 | C13 | N2 | Co1 | -18.8(4) |
C14 | C15 | C16 | C17 | -2.0(6) |
C15 | C14 | N5 | C18 | -2.0(5) |
C15 | C14 | N5 | Co1 | 176.7(3) |
C15 | C16 | C17 | C18 | -0.6(6) |
C16 | C17 | C18 | N5 | 2.0(6) |
C17 | C18 | N5 | C14 | -0.7(6) |
C17 | C18 | N5 | Co1 | -179.3(3) |
C19 | C20 | C21 | C22 | 178.1(3) |
C19 | C20 | N6 | C24 | -177.6(3) |
C19 | C20 | N6 | Co1 | 11.7(4) |
C20 | C19 | N3 | C5 | -135.9(3) |
C20 | C19 | N3 | Co1 | -3.7(4) |
C20 | C21 | C22 | C23 | -0.3(6) |
C21 | C20 | N6 | C24 | 1.2(5) |
C21 | C20 | N6 | Co1 | -169.5(3) |
C21 | C22 | C23 | C24 | 0.7(6) |
C22 | C23 | C24 | N6 | -0.2(6) |
C23 | C24 | N6 | C20 | -0.8(6) |
C23 | C24 | N6 | Co1 | 168.6(3) |
N1 | C1 | C2 | C3 | 70.9(4) |
N1 | C1 | C6 | C5 | -73.8(4) |
N1 | C7 | C8 | C9 | -157.5(4) |
N1 | C7 | C8 | N4 | 26.2(4) |
N1 | Co1 | N2 | C3 | -46.2(3) |
N1 | Co1 | N2 | C13 | -177.4(2) |
N1 | Co1 | N3 | C5 | 43.8(3) |
N1 | Co1 | N3 | C19 | -86.5(3) |
N1 | Co1 | N4 | C8 | 1.4(2) |
N1 | Co1 | N4 | C12 | 170.4(3) |
N1 | Co1 | N5 | C14 | -41.8(6) |
N1 | Co1 | N5 | C18 | 136.9(5) |
N1 | Co1 | N6 | C20 | 78.1(3) |
N1 | Co1 | N6 | C24 | -91.5(3) |
N2 | C3 | C4 | C5 | 71.9(4) |
N2 | C13 | C14 | C15 | -166.8(3) |
N2 | C13 | C14 | N5 | 18.1(5) |
N2 | Co1 | N1 | C1 | 43.3(3) |
N2 | Co1 | N1 | C7 | -87.0(3) |
N2 | Co1 | N3 | C5 | -46.0(3) |
N2 | Co1 | N3 | C19 | -176.3(3) |
N2 | Co1 | N4 | C8 | 89.5(2) |
N2 | Co1 | N4 | C12 | -101.6(3) |
N2 | Co1 | N5 | C14 | -1.9(3) |
N2 | Co1 | N5 | C18 | 176.7(3) |
N2 | Co1 | N6 | C20 | -30.0(8) |
N2 | Co1 | N6 | C24 | 160.4(6) |
N3 | C5 | C6 | C1 | 72.2(4) |
N3 | C19 | C20 | C21 | 175.9(3) |
N3 | C19 | C20 | N6 | -5.3(5) |
N3 | Co1 | N1 | C1 | -46.7(3) |
N3 | Co1 | N1 | C7 | -177.0(2) |
N3 | Co1 | N2 | C3 | 43.1(3) |
N3 | Co1 | N2 | C13 | -88.1(2) |
N3 | Co1 | N4 | C8 | -37.2(6) |
N3 | Co1 | N4 | C12 | 131.7(4) |
N3 | Co1 | N5 | C14 | 86.3(3) |
N3 | Co1 | N5 | C18 | -95.0(3) |
N3 | Co1 | N6 | C20 | -10.5(2) |
N3 | Co1 | N6 | C24 | 179.8(3) |
N4 | C8 | C9 | C10 | 1.5(6) |
N4 | Co1 | N1 | C1 | 142.6(3) |
N4 | Co1 | N1 | C7 | 12.3(2) |
N4 | Co1 | N2 | C3 | -125.0(3) |
N4 | Co1 | N2 | C13 | 103.8(2) |
N4 | Co1 | N3 | C5 | 81.6(5) |
N4 | Co1 | N3 | C19 | -48.7(6) |
N4 | Co1 | N5 | C14 | -100.4(3) |
N4 | Co1 | N5 | C18 | 78.3(3) |
N4 | Co1 | N6 | C20 | 157.2(3) |
N4 | Co1 | N6 | C24 | -12.5(3) |
N5 | C14 | C15 | C16 | 3.4(5) |
N5 | Co1 | N1 | C1 | 82.4(6) |
N5 | Co1 | N1 | C7 | -48.0(6) |
N5 | Co1 | N2 | C3 | 142.6(3) |
N5 | Co1 | N2 | C13 | 11.4(2) |
N5 | Co1 | N3 | C5 | -125.3(3) |
N5 | Co1 | N3 | C19 | 104.3(2) |
N5 | Co1 | N4 | C8 | 169.4(2) |
N5 | Co1 | N4 | C12 | -21.6(3) |
N5 | Co1 | N6 | C20 | -108.5(2) |
N5 | Co1 | N6 | C24 | 81.8(3) |
N6 | C20 | C21 | C22 | -0.6(5) |
N6 | Co1 | N1 | C1 | -126.3(3) |
N6 | Co1 | N1 | C7 | 103.4(2) |
N6 | Co1 | N2 | C3 | 62.2(7) |
N6 | Co1 | N2 | C13 | -69.0(7) |
N6 | Co1 | N3 | C5 | 137.6(3) |
N6 | Co1 | N3 | C19 | 7.3(2) |
N6 | Co1 | N4 | C8 | -91.9(2) |
N6 | Co1 | N4 | C12 | 77.0(3) |
N6 | Co1 | N5 | C14 | 167.2(3) |
N6 | Co1 | N5 | C18 | -14.1(3) |
Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for phw1106_twin1_hklf4.
Atom | x | y | z | U(eq) |
H1 | -1745 | 2315 | 6668 | 27 |
H2A | -2506 | 1465 | 4698 | 30 |
H2B | -961 | 1969 | 4880 | 30 |
H3 | -1110 | 427 | 4169 | 28 |
H4A | -2259 | -274 | 5382 | 28 |
H4B | -569 | -706 | 5945 | 28 |
H5 | -1355 | -367 | 7734 | 24 |
H6A | -1181 | 1185 | 8448 | 29 |
H6B | -2660 | 964 | 7024 | 29 |
H7A | 653 | 3409 | 7607 | 26 |
H7B | 385 | 2966 | 6151 | 26 |
H9 | 2790 | 4347 | 7622 | 31 |
H10 | 5390 | 4414 | 8053 | 41 |
H11 | 6738 | 3059 | 8264 | 40 |
H12 | 5465 | 1690 | 8067 | 25 |
H13A | 1732 | 43 | 4431 | 28 |
H13B | 1128 | -630 | 5258 | 28 |
H15 | 4031 | -1047 | 5168 | 33 |
H16 | 6424 | -1459 | 6957 | 40 |
H17 | 7176 | -855 | 9191 | 35 |
H18 | 5549 | 148 | 9566 | 28 |
H19A | 1443 | -569 | 10177 | 22 |
H19B | 236 | 239 | 9897 | 22 |
H21 | 2273 | 488 | 12489 | 22 |
H22 | 4337 | 1420 | 13856 | 26 |
H23 | 5753 | 2135 | 12833 | 25 |
H24 | 5029 | 1917 | 10478 | 25 |
H1A | 730.0(5) | 2120.0(3) | 8410.0(4) | 22 |
H2 | 1140.0(5) | 1110.0(3) | 5380.0(5) | 22 |
H3A | 1140.0(5) | -500.0(3) | 8270.0(4) | 19 |
[RSC Journal Format]
Experimental
Single crystals of C24H30N6Cl4Co2
[phw1106_twin1_hklf4]
were recrystallised from
[solvents]
mounted in inert oil and transferred to the cold gas stream of the diffractometer.
Crystal structure determination of
[phw1106_twin1_hklf4]
Crystal Data.
C24H30N6Cl4Co2,
M =662.20,
monoclinic,
a = 9.6223(3) Å, b = 14.7571(3) Å, c = 10.6813(3) Å, β = 115.949(4)°,
U = 1363.82(7) Å3,
T = 110.0,
space group P21 (no. 4),
Z = 2,
μ(Mo Kα) = 1.634,
13897 reflections measured,
5903 unique (Rint = 0.0319) which were used in all calculations.
The final wR(F2) was 0.0854 (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.