Crystal data |
Chemical formula |
C11H17N2O+·C7H3N2O6
−·2H2O |
C11H17N2O+·C6H2N3O7
−
|
C11H17N2O+·C4H3O4
−
|
C11H17N2O+·C4H3O4
−
|
C11H17N2O+·C4H5O6
−·1.698H2O |
M
r
|
440.41 |
421.33 |
308.33 |
308.33 |
372.97 |
Crystal system, space group |
Triclinic, P
|
Triclinic, P
|
Triclinic, P
|
Triclinic, P
|
Monoclinic, P21
|
Temperature (K) |
296 |
296 |
296 |
296 |
296 |
a, b, c (Å) |
7.8448 (6), 11.4635 (9), 12.0747 (9) |
9.4151 (5), 9.8721 (5), 10.9572 (5) |
11.1076 (6), 11.1164 (6), 13.7649 (7) |
7.8546 (4), 8.9626 (6), 11.2056 (8) |
7.479 (1), 7.065 (1), 17.788 (3) |
α, β, γ (°) |
94.406 (7), 105.075 (8), 93.717 (7) |
77.524 (4), 81.360 (5), 81.002 (5) |
80.353 (5), 78.353 (5), 74.406 (5) |
79.043 (5), 87.715 (5), 85.840 (5) |
90, 101.58 (2), 90 |
V (Å3) |
1041.33 (14) |
974.97 (9) |
1591.76 (16) |
772.15 (9) |
920.8 (2) |
Z
|
2 |
2 |
4 |
2 |
2 |
Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
Mo Kα |
Mo Kα |
μ (mm−1) |
0.11 |
0.12 |
0.10 |
0.10 |
0.11 |
Crystal size (mm) |
0.48 × 0.48 × 0.44 |
0.48 × 0.48 × 0.24 |
0.48 × 0.40 × 0.36 |
0.48 × 0.48 × 0.34 |
0.36 × 0.32 × 0.12 |
|
Data collection |
Diffractometer |
Oxford Diffraction Xcalibur with Sapphire CCD |
Oxford Diffraction Xcalibur with Sapphire CCD |
Oxford Diffraction Xcalibur with Sapphire CCD |
Oxford Diffraction Xcalibur with Sapphire CCD |
Oxford Diffraction Xcalibur with Sapphire CCD |
Absorption correction |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
T
min, T
max
|
0.892, 0.951 |
0.805, 0.973 |
0.863, 0.966 |
0.867, 0.967 |
0.956, 0.987 |
No. of measured, independent and observed [I > 2σ(I)] reflections |
7353, 4419, 3409 |
12926, 4279, 3276 |
11727, 6817, 4221 |
5533, 3307, 2608 |
3655, 2895, 2062 |
R
int
|
0.016 |
0.017 |
0.012 |
0.009 |
0.022 |
(sin θ/λ)max (Å−1) |
0.654 |
0.656 |
0.657 |
0.655 |
0.658 |
|
Refinement |
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.039, 0.108, 1.06 |
0.040, 0.119, 1.07 |
0.042, 0.121, 1.03 |
0.036, 0.105, 1.06 |
0.039, 0.081, 0.97 |
No. of reflections |
4419 |
4279 |
6817 |
3307 |
2895 |
No. of parameters |
300 |
317 |
415 |
240 |
263 |
No. of restraints |
0 |
85 |
0 |
6 |
4 |
H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
H-atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) |
0.23, −0.17 |
0.24, −0.27 |
0.15, −0.17 |
0.20, −0.15 |
0.14, −0.17 |