Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768105015004/sn5019sup1.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768105015004/sn5019sup2.rtv | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0108768105015004/sn5019sup3.pdf | |
Text file https://doi.org/10.1107/S0108768105015004/sn5019sup4.txt | |
Text file https://doi.org/10.1107/S0108768105015004/sn5019sup5.txt |
CCDC reference: 280358
C2H3KN8O2 | γ = 83.473 (1)° |
Mr = 210.20 | V = 356.96 (1) Å3 |
Triclinic, P1 | Z = 2 |
Hall symbol: -P 1 | Dx = 1.956 Mg m−3 |
a = 7.0310 (1) Å | Cu Kα radiation, λ = 1.5418 Å |
b = 11.4089 (1) Å | T = 293 K |
c = 4.6788 (1) Å | colourless |
α = 93.158 (1)° | flat_sheet, 20 × 0.5 mm |
β = 106.749 (1)° |
DRON-4 diffractometer | Data collection mode: reflection |
Radiation source: X-ray | Scan method: step |
Graphite monochromator | 2θmin = 7°, 2θmax = 107°, 2θstep = 0.02° |
Refinement on Inet | Profile function: Pearson VII |
Rp = ? | 89 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | Only H-atom coordinates refined |
RBragg = 0.032 | Weighting scheme based on measured s.u.'s |
χ2 = ? | |
5001 data points |
C2H3KN8O2 | β = 106.749 (1)° |
Mr = 210.20 | γ = 83.473 (1)° |
Triclinic, P1 | V = 356.96 (1) Å3 |
a = 7.0310 (1) Å | Z = 2 |
b = 11.4089 (1) Å | Cu Kα radiation, λ = 1.5418 Å |
c = 4.6788 (1) Å | T = 293 K |
α = 93.158 (1)° | flat_sheet, 20 × 0.5 mm |
DRON-4 diffractometer | Scan method: step |
Data collection mode: reflection | 2θmin = 7°, 2θmax = 107°, 2θstep = 0.02° |
Rp = ? | 5001 data points |
Rwp = ? | 89 parameters |
Rexp = ? | 0 restraints |
RBragg = 0.032 | Only H-atom coordinates refined |
χ2 = ? |
Refinement. Structure determined from X-ray powder data. Structure solution: Patterson search. Refinement method: derivative difference minimization [L·A. Solovyov (2004). J. Appl. Cryst. 37, 743–749] |
x | y | z | Uiso*/Ueq | ||
K | 0.2858 (2) | 0.8859 (1) | 0.0744 (3) | 0.00000 | |
O1 | 0.1246 (6) | 0.1149 (3) | 0.241 (1) | 2.7 (1)* | |
O2 | 0.3244 (6) | 0.0257 (3) | 0.637 (1) | 2.8 (1)* | |
C1 | 0.247 (1) | 0.3220 (5) | 0.489 (2) | 1.9 (2)* | |
C2 | 0.286 (1) | 0.5329 (5) | 0.584 (2) | 1.6 (1)* | |
N1 | 0.2493 (8) | 0.1185 (4) | 0.494 (1) | 2.9 (1)* | |
N2 | 0.3131 (7) | 0.2163 (3) | 0.635 (1) | 2.2 (1)* | |
N3 | 0.129 (1) | 0.3400 (3) | 0.227 (2) | 1.7 (1)* | |
N4 | 0.3249 (7) | 0.4142 (4) | 0.664 (1) | 1.2 (1)* | |
N5 | 0.1633 (7) | 0.5753 (4) | 0.325 (1) | 2.3 (1)* | |
N7 | 0.3125 (8) | 0.7142 (4) | 0.624 (1) | 2.4 (1)* | |
N8 | 0.3807 (8) | 0.6147 (3) | 0.770 (1) | 1.9 (1)* | |
N6 | 0.1801 (8) | 0.6936 (4) | 0.357 (1) | 2.4 (1)* | |
H1 | 0.105 (8) | 0.290 (4) | 0.09 (1) | 6.00000* | |
H2 | 0.113 (8) | 0.417 (4) | 0.14 (1) | 6.00000* | |
H3 | 0.39 (1) | 0.387 (3) | 0.87 (1) | 6.00000* |
U11 | U22 | U33 | U12 | U13 | U23 | |
K | 0.050 (2) | 0.028 (1) | 0.030 (2) | −0.006 (1) | 0.002 (2) | 0.001 (1) |
Experimental details
Crystal data | |
Chemical formula | C2H3KN8O2 |
Mr | 210.20 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 293 |
a, b, c (Å) | 7.0310 (1), 11.4089 (1), 4.6788 (1) |
α, β, γ (°) | 93.158 (1), 106.749 (1), 83.473 (1) |
V (Å3) | 356.96 (1) |
Z | 2 |
Radiation type | Cu Kα, λ = 1.5418 Å |
Specimen shape, size (mm) | Flat_sheet, 20 × 0.5 |
Data collection | |
Diffractometer | DRON-4 diffractometer |
Specimen mounting | ? |
Data collection mode | Reflection |
Scan method | Step |
2θ values (°) | 2θmin = 7 2θmax = 107 2θstep = 0.02 |
Refinement | |
R factors and goodness of fit | Rp = ?, Rwp = ?, Rexp = ?, RBragg = 0.032, χ2 = ? |
No. of data points | 5001 |
No. of parameters | 89 |
H-atom treatment | Only H-atom coordinates refined |
Computer programs: DDM.