A structural model for the composite crystal urea/
n-octane is proposed. Despite the lack of information from the largely disordered guest substructure, the final model is consistent with the collected diffraction pattern. The use of the superspace approach stresses the composite character of the inclusion compounds and makes easier a unified view of the whole urea/
n-alkane family. In particular, a comparison between the octane and heptadecane derivatives shows a common pattern for the origin of the modulation of the guest chains based on the distribution of the NH
groups within each tunnel wall.
Supporting information
Data collection: STOE IPDS; cell refinement: STOE IPDS; data reduction: STOE IPDS; program(s) used to solve structure: JANA2000 (Petricek et al., 2000); program(s) used to refine structure: JANA2000 (Petricel et al., 2000); software used to prepare material for publication: JANA2000 (Petricek et al., 2000).
Crystal data top
6(CH4N2O6)·0.893(C8H18) | Dx = 1.189 Mg m−3 |
Mr = 462.35 | Mo Kα radiation, λ = 0.71073 Å |
Hexagonal, ? | Cell parameters from 608 reflections |
q = 0.89300c* | θ = 2.9–26.1° |
a = 8.226 (4) Å | µ = 0.09 mm−1 |
c = 11.019 (4) Å | T = 293 K |
V = 645.7 (4) Å3 | Hexagonal prism, colourless |
Z = 6 | × × mm |
F(000) = 251 | |
Data collection top
Imaging plate diffractometer | Rint = 0.085 |
Radiation source: xray tube | θmax = 26.1°, θmin = 2.9° |
Graphite monochromator | h = −10→10 |
4915 measured reflections | k = −10→10 |
418 independent reflections | l = −12→12 |
278 reflections with 3 | |
Refinement top
Refinement on F | 28 parameters |
R[F2 > 2σ(F2)] = 0.055 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.063 | (Δ/σ)max = 0.011 |
S = 3.14 | Δρmax = 1.27 e Å−3 |
418 reflections | Δρmin = −0.19 e Å−3 |
Crystal data top
6(CH4N2O6)·0.893(C8H18) | V = 645.7 (4) Å3 |
Mr = 462.35 | Z = 6 |
Hexagonal, ? | Mo Kα radiation |
q = 0.89300c* | µ = 0.09 mm−1 |
a = 8.226 (4) Å | T = 293 K |
c = 11.019 (4) Å | × × mm |
Data collection top
Imaging plate diffractometer | 278 reflections with 3 |
4915 measured reflections | Rint = 0.085 |
418 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.055 | 28 parameters |
wR(F2) = 0.063 | Δρmax = 1.27 e Å−3 |
S = 3.14 | Δρmin = −0.19 e Å−3 |
418 reflections | |
Special details top
Experimental. Data were recorded at 293 K using the Stoe Imaging Plate system. The ϕ-range
was 0–200° with an increment of 2°. Exposure time per frame was 3 min and
the distance of the imaging plate was 70 mm. For integration a dynamic profile
function was used (Minimum profile diameter= 15 pixels; Maximum profile
diameter= 19 pixels.) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
O | 0.6404 (2) | 0.3202 (1) | 0.083333 | 0.0375 (8) | |
C | 0.8164 (4) | 0.4082 (2) | 0.083333 | 0.035 (1) | |
N | 0.9128 (3) | 0.4340 (3) | 0.1854 (2) | 0.049 (1) | |
Uh1 | 0.858 (3) | 0.392 (3) | 0.245 (2) | 0.043 (5) | |
Uh2 | 1.029 (3) | 0.481 (3) | 0.187 (2) | 0.043 (5) | |
Centera | 0 | 0 | 0 | 0.037995 | 0 |
Xa | 0.121566 | 0 | 0 | 0.037995 | 0 |
Ya | 0 | 0 | 0.081674 | 0.037995 | 0 |
Cg1a | −0.052638 | 0 | 0.050025 | 0.166954 | 0.166667 |
H11a | −0.06551 | 0.114544 | 0.050025 | 0.166954 | 0.166667 |
H12a | −0.180053 | −0.114544 | 0.050025 | 0.166954 | 0.166667 |
Cg2a | 0.052638 | 0 | 0.150076 | 0.166954 | 0.166667 |
H21a | 0.180053 | 0.114544 | 0.150076 | 0.166954 | 0.166667 |
H22a | 0.06551 | −0.114544 | 0.150076 | 0.166954 | 0.166667 |
Cg3a | −0.052638 | 0 | 0.250127 | 0.166954 | 0.166667 |
H31a | −0.06551 | 0.114544 | 0.250127 | 0.166954 | 0.166667 |
H32a | −0.180053 | −0.114544 | 0.250127 | 0.166954 | 0.166667 |
Cg4a | 0.052638 | 0 | 0.350178 | 0.166954 | 0.166667 |
H41a | 0.180053 | 0.114544 | 0.350178 | 0.166954 | 0.166667 |
H42a | 0.06551 | −0.114544 | 0.350178 | 0.166954 | 0.166667 |
H43a | 0.122781 | 0 | 0.416824 | 0.166954 | 0.166667 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
O | 0.033 (1) | 0.0464 (9) | 0.028 (1) | 0.0167 (6) | 0 | −0.0020 (8) |
C | 0.045 (2) | 0.036 (1) | 0.028 (2) | 0.0223 (9) | 0 | −0.006 (1) |
N | 0.036 (1) | 0.075 (2) | 0.027 (1) | 0.021 (1) | −0.001 (1) | 0.005 (1) |
Cg1a | 0.100431 | 0.100431 | 0.3 | 0.050216 | 0 | 0 |
H11a | 0.100431 | 0.100431 | 0.3 | 0.050216 | 0 | 0 |
H12a | 0.100431 | 0.100431 | 0.3 | 0.050216 | 0 | 0 |
Cg2a | 0.100431 | 0.100431 | 0.3 | 0.050216 | 0 | 0 |
H21a | 0.100431 | 0.100431 | 0.3 | 0.050216 | 0 | 0 |
H22a | 0.100431 | 0.100431 | 0.3 | 0.050216 | 0 | 0 |
Cg3a | 0.100431 | 0.100431 | 0.3 | 0.050216 | 0 | 0 |
H31a | 0.100431 | 0.100431 | 0.3 | 0.050216 | 0 | 0 |
H32a | 0.100431 | 0.100431 | 0.3 | 0.050216 | 0 | 0 |
Cg4a | 0.100431 | 0.100431 | 0.3 | 0.050216 | 0 | 0 |
H41a | 0.100431 | 0.100431 | 0.3 | 0.050216 | 0 | 0 |
H42a | 0.100431 | 0.100431 | 0.3 | 0.050216 | 0 | 0 |
H43a | 0.100431 | 0.100431 | 0.3 | 0.050216 | 0 | 0 |
Bond lengths (Å) top
O—C | 1.254 (3) | H12a—H21a | 1.7916 |
O—N | 2.250 (3) | H12a—H21a | 2.5655 |
O—N | 2.250 (2) | H12a—H21a | 2.9597 |
O—N | 2.988 (2) | H12a—H21a | 2.5018 |
O—N | 2.988 (4) | H12a—H22a | 2.3674 |
O—Uh1 | 2.38 (2) | H12a—H22a | 2.8469 |
O—Uh1 | 2.38 (2) | H12a—H22a | 2.7197 |
O—Uh1 | 2.29 (2) | H12a—H22a | 2.0463 |
O—Uh1 | 2.29 (3) | H12a—H22a | 1.2988 |
O—Uh2 | 2.19 (2) | H12a—H22a | 2.7897 |
O—Uh2 | 2.19 (3) | H12a—H22a | 1.5477 |
C—N | 1.330 (3) | H12a—H22a | 2.4691 |
C—N | 1.330 (2) | H12a—H22a | 2.7897 |
C—Uh1 | 1.83 (2) | H12a—Cg3a | 2.6637 |
C—Uh1 | 1.83 (2) | H12a—Cg3a | 2.6307 |
C—Uh1 | 2.95 (2) | H12a—Cg3a | 2.792 |
C—Uh1 | 2.95 (3) | H12a—Cg3a | 2.9739 |
C—Uh2 | 1.92 (2) | H12a—Cg3a | 2.8538 |
C—Uh2 | 1.92 (2) | H12a—H31a | 2.9597 |
C—H11a | 3.0208 | H12a—H31a | 2.5018 |
C—H11a | 3.0208 | H12a—H31a | 2.6396 |
C—H11a | 3.0208 | H12a—H32a | 2.4691 |
C—H12a | 3.1418 | H12a—H32a | 2.7897 |
C—H12a | 3.1417 | H12a—H32a | 2.7897 |
C—H12a | 3.1417 | Cg2a—Cg2a | 0.433 |
C—H21a | 3.1418 | Cg2a—Cg2a | 0.75 |
C—H21a | 3.1417 | Cg2a—Cg2a | 0.866 |
C—H22a | 3.0208 | Cg2a—Cg2a | 0.75 |
C—H22a | 3.0208 | Cg2a—Cg2a | 0.433 |
C—H22a | 3.0208 | Cg2a—H21a | 0.9994 |
C—H31a | 3.0208 | Cg2a—H21a | 1.4311 |
C—H31a | 3.0208 | Cg2a—H21a | 1.7096 |
C—H32a | 3.1418 | Cg2a—H21a | 1.6577 |
C—H32a | 3.1417 | Cg2a—H21a | 1.3034 |
C—H41a | 3.1418 | Cg2a—H21a | 0.9078 |
C—H41a | 3.1417 | Cg2a—H22a | 0.9994 |
C—H42a | 3.0208 | Cg2a—H22a | 0.9078 |
C—H42a | 3.0208 | Cg2a—H22a | 1.3034 |
N—N | 2.278 (3) | Cg2a—H22a | 1.6577 |
N—Uh1 | 0.77 (2) | Cg2a—H22a | 1.7096 |
N—Uh1 | 2.97 (3) | Cg2a—H22a | 1.4311 |
N—Uh2 | 0.83 (2) | Cg2a—Cg3a | 1.508 |
N—Uh2 | 2.46 (2) | Cg2a—Cg3a | 1.4445 |
N—H11a | 2.7211 | Cg2a—Cg3a | 1.3083 |
N—H11a | 2.7211 | Cg2a—Cg3a | 1.2345 |
N—H11a | 3.0897 | Cg2a—Cg3a | 1.3083 |
N—H12a | 3.0897 | Cg2a—Cg3a | 1.4445 |
N—H12a | 2.7211 | Cg2a—H31a | 2.0669 |
N—H12a | 2.9264 | Cg2a—H31a | 2.1087 |
N—H12a | 3.2719 | Cg2a—H31a | 1.89 |
N—H21a | 2.9264 | Cg2a—H31a | 1.5883 |
N—H21a | 2.9264 | Cg2a—H31a | 1.5324 |
N—H21a | 3.2933 | Cg2a—H31a | 1.7952 |
N—H21a | 2.9249 | Cg2a—H32a | 2.0669 |
N—H21a | 2.9249 | Cg2a—H32a | 1.7952 |
N—H21a | 3.2719 | Cg2a—H32a | 1.5324 |
N—H22a | 2.7211 | Cg2a—H32a | 1.5883 |
N—H22a | 2.7211 | Cg2a—H32a | 1.89 |
N—H22a | 3.0897 | Cg2a—H32a | 2.1087 |
N—H31a | 2.7211 | Cg2a—Cg4a | 2.4691 |
N—H31a | 2.7211 | Cg2a—Cg4a | 2.5068 |
N—H31a | 3.0897 | Cg2a—Cg4a | 2.5805 |
N—H31a | 3.253 | Cg2a—Cg4a | 2.6165 |
N—H32a | 2.7211 | Cg2a—Cg4a | 2.5805 |
N—H32a | 2.9264 | Cg2a—Cg4a | 2.5068 |
N—H32a | 2.9264 | Cg2a—H41a | 2.6637 |
N—H32a | 2.9249 | Cg2a—H41a | 2.8538 |
N—H32a | 2.9249 | Cg2a—H41a | 2.9739 |
N—H41a | 2.9264 | Cg2a—H41a | 2.792 |
N—H41a | 2.9249 | Cg2a—H41a | 2.6307 |
N—H41a | 2.7211 | Cg2a—H42a | 2.6637 |
N—H42a | 2.7211 | Cg2a—H42a | 2.6307 |
N—H42a | 2.9249 | Cg2a—H42a | 2.792 |
N—H43a | 2.9837 | Cg2a—H42a | 2.974 |
N—H43a | 2.9837 | Cg2a—H42a | 2.8538 |
Uh1—Uh1 | 2.67 (5) | H21a—H21a | 1.2984 |
Uh1—Uh1 | 2.81 (3) | H21a—H21a | 2.2489 |
Uh1—Uh2 | 1.37 (3) | H21a—H21a | 2.5969 |
Uh1—Uh2 | 2.71 (3) | H21a—H21a | 2.2489 |
Uh1—H11a | 2.6528 | H21a—H21a | 1.2984 |
Uh1—H11a | 3.2523 | H21a—H22a | 1.632 |
Uh1—H12a | 2.6528 | H21a—H22a | 0.4034 |
Uh1—H12a | 2.8048 | H21a—H22a | 0.9334 |
Uh1—H21a | 2.9877 | H21a—H22a | 2.02 |
Uh1—H21a | 2.9877 | H21a—H22a | 2.5653 |
Uh1—H21a | 2.8048 | H21a—H22a | 2.4233 |
Uh1—H21a | 2.8048 | H21a—Cg3a | 2.0669 |
Uh1—H21a | 2.6528 | H21a—Cg3a | 2.1087 |
Uh1—H22a | 2.6528 | H21a—Cg3a | 1.89 |
Uh1—H22a | 2.6528 | H21a—Cg3a | 1.5883 |
Uh1—H22a | 3.2523 | H21a—Cg3a | 1.5324 |
Uh1—H31a | 2.6528 | H21a—Cg3a | 1.7952 |
Uh1—H31a | 2.6528 | H21a—H31a | 2.3674 |
Uh1—H31a | 2.8047 | H21a—H31a | 2.8469 |
Uh1—H32a | 2.6528 | H21a—H31a | 2.7197 |
Uh1—H32a | 2.9877 | H21a—H31a | 2.0463 |
Uh1—H32a | 2.9877 | H21a—H31a | 1.2988 |
Uh1—H32a | 2.8048 | H21a—H31a | 1.5477 |
Uh1—H32a | 2.8048 | H21a—H32a | 2.8754 |
Uh1—H41a | 2.9877 | H21a—H32a | 2.5655 |
Uh1—H41a | 2.8048 | H21a—H32a | 1.7916 |
Uh1—H41a | 2.6528 | H21a—H32a | 1.2345 |
Uh1—H42a | 2.6528 | H21a—H32a | 1.7916 |
Uh1—H42a | 2.6528 | H21a—H32a | 2.5655 |
Uh1—H42a | 2.8047 | H21a—Cg4a | 2.6637 |
Uh1—H43a | 2.9752 | H21a—Cg4a | 2.6307 |
Uh1—H43a | 2.9752 | H21a—Cg4a | 2.792 |
Uh2—Uh2 | 2.36 (3) | H21a—Cg4a | 2.9739 |
Uh2—H11a | 2.7105 | H21a—Cg4a | 2.8538 |
Uh2—H11a | 2.893 | H21a—H41a | 2.4691 |
Uh2—H11a | 2.6391 | H21a—H41a | 2.7897 |
Uh2—H12a | 2.6391 | H21a—H41a | 2.7897 |
Uh2—H12a | 2.6391 | H21a—H42a | 2.9597 |
Uh2—H12a | 3.1873 | H21a—H42a | 2.5018 |
Uh2—H21a | 2.6391 | H21a—H42a | 2.6396 |
Uh2—H21a | 2.6391 | H22a—H22a | 1.2984 |
Uh2—H21a | 3.0063 | H22a—H22a | 2.249 |
Uh2—H21a | 3.0063 | H22a—H22a | 2.5969 |
Uh2—H21a | 3.1873 | H22a—H22a | 2.249 |
Uh2—H21a | 2.7105 | H22a—H22a | 1.2984 |
Uh2—H22a | 2.893 | H22a—Cg3a | 2.0669 |
Uh2—H22a | 2.893 | H22a—Cg3a | 1.7952 |
Uh2—H22a | 2.7105 | H22a—Cg3a | 1.5324 |
Uh2—H22a | 2.7105 | H22a—Cg3a | 1.5883 |
Uh2—H22a | 2.6391 | H22a—Cg3a | 1.89 |
Uh2—H22a | 3.2467 | H22a—Cg3a | 2.1087 |
Uh2—H31a | 2.7105 | H22a—H31a | 2.8754 |
Uh2—H31a | 2.7105 | H22a—H31a | 2.5655 |
Uh2—H31a | 3.2467 | H22a—H31a | 1.7917 |
Uh2—H31a | 2.893 | H22a—H31a | 1.2345 |
Uh2—H31a | 2.893 | H22a—H31a | 1.7917 |
Uh2—H31a | 2.6391 | H22a—H31a | 2.5655 |
Uh2—H32a | 2.7105 | H22a—H32a | 2.3674 |
Uh2—H32a | 2.6391 | H22a—H32a | 1.5477 |
Uh2—H32a | 2.6391 | H22a—H32a | 1.2988 |
Uh2—H32a | 3.0063 | H22a—H32a | 2.0463 |
Uh2—H32a | 3.1873 | H22a—H32a | 2.7197 |
Uh2—H41a | 2.6391 | H22a—H32a | 2.8469 |
Uh2—H41a | 3.0063 | H22a—Cg4a | 2.6637 |
Uh2—H41a | 2.893 | H22a—Cg4a | 2.8538 |
Uh2—H41a | 2.7105 | H22a—Cg4a | 2.974 |
Uh2—H42a | 2.893 | H22a—Cg4a | 2.792 |
Uh2—H42a | 2.7105 | H22a—Cg4a | 2.6307 |
Uh2—H42a | 2.6391 | H22a—H41a | 2.9597 |
Uh2—H42a | 3.0063 | H22a—H41a | 2.6396 |
Uh2—H43a | 2.8351 | H22a—H41a | 2.5018 |
Uh2—H43a | 2.8351 | H22a—H42a | 2.4691 |
Cg1a—Cg1a | 0.433 | H22a—H42a | 2.7897 |
Cg1a—Cg1a | 1.3083 | H22a—H42a | 2.7897 |
Cg1a—Cg1a | 0.75 | Cg3a—Cg3a | 0.433 |
Cg1a—Cg1a | 1.2345 | Cg3a—Cg3a | 0.75 |
Cg1a—Cg1a | 0.866 | Cg3a—Cg3a | 0.866 |
Cg1a—Cg1a | 1.3083 | Cg3a—Cg3a | 0.75 |
Cg1a—Cg1a | 0.75 | Cg3a—Cg3a | 0.433 |
Cg1a—Cg1a | 1.4445 | Cg3a—H31a | 0.9994 |
Cg1a—Cg1a | 0.433 | Cg3a—H31a | 0.9078 |
Cg1a—Cg1a | 1.508 | Cg3a—H31a | 1.3034 |
Cg1a—Cg1a | 1.4445 | Cg3a—H31a | 1.6577 |
Cg1a—H11a | 0.9994 | Cg3a—H31a | 1.7096 |
Cg1a—H11a | 0.9078 | Cg3a—H31a | 1.4311 |
Cg1a—H11a | 1.5324 | Cg3a—H32a | 0.9994 |
Cg1a—H11a | 1.3034 | Cg3a—H32a | 1.4311 |
Cg1a—H11a | 1.5883 | Cg3a—H32a | 1.7096 |
Cg1a—H11a | 1.6577 | Cg3a—H32a | 1.6577 |
Cg1a—H11a | 1.89 | Cg3a—H32a | 1.3034 |
Cg1a—H11a | 1.7096 | Cg3a—H32a | 0.9078 |
Cg1a—H11a | 2.1087 | Cg3a—Cg4a | 1.508 |
Cg1a—H11a | 1.4311 | Cg3a—Cg4a | 1.4445 |
Cg1a—H11a | 2.0669 | Cg3a—Cg4a | 1.3083 |
Cg1a—H11a | 1.7952 | Cg3a—Cg4a | 1.2345 |
Cg1a—H12a | 0.9994 | Cg3a—Cg4a | 1.3083 |
Cg1a—H12a | 1.4311 | Cg3a—Cg4a | 1.4445 |
Cg1a—H12a | 1.89 | Cg3a—H41a | 2.0669 |
Cg1a—H12a | 1.7096 | Cg3a—H41a | 1.7952 |
Cg1a—H12a | 1.5883 | Cg3a—H41a | 1.5324 |
Cg1a—H12a | 1.6577 | Cg3a—H41a | 1.5883 |
Cg1a—H12a | 1.5324 | Cg3a—H41a | 1.89 |
Cg1a—H12a | 1.3034 | Cg3a—H41a | 2.1087 |
Cg1a—H12a | 1.7952 | Cg3a—H42a | 2.0669 |
Cg1a—H12a | 0.9078 | Cg3a—H42a | 2.1087 |
Cg1a—H12a | 2.0669 | Cg3a—H42a | 1.89 |
Cg1a—H12a | 2.1087 | Cg3a—H42a | 1.5883 |
Cg1a—Cg2a | 1.508 | Cg3a—H42a | 1.5324 |
Cg1a—Cg2a | 1.4445 | Cg3a—H42a | 1.7952 |
Cg1a—Cg2a | 2.5805 | Cg3a—H43a | 2.5126 |
Cg1a—Cg2a | 1.3083 | Cg3a—H43a | 2.424 |
Cg1a—Cg2a | 2.6165 | Cg3a—H43a | 2.2363 |
Cg1a—Cg2a | 1.2345 | Cg3a—H43a | 2.1363 |
Cg1a—Cg2a | 2.5805 | Cg3a—H43a | 2.2363 |
Cg1a—Cg2a | 1.3083 | Cg3a—H43a | 2.424 |
Cg1a—Cg2a | 2.5067 | H31a—H31a | 1.2984 |
Cg1a—Cg2a | 1.4445 | H31a—H31a | 2.249 |
Cg1a—Cg2a | 2.4691 | H31a—H31a | 2.5969 |
Cg1a—Cg2a | 2.5067 | H31a—H31a | 2.249 |
Cg1a—H21a | 2.0669 | H31a—H31a | 1.2984 |
Cg1a—H21a | 1.7952 | H31a—H32a | 1.632 |
Cg1a—H21a | 2.792 | H31a—H32a | 2.4233 |
Cg1a—H21a | 1.5324 | H31a—H32a | 2.5653 |
Cg1a—H21a | 2.9739 | H31a—H32a | 2.02 |
Cg1a—H21a | 1.5883 | H31a—H32a | 0.9334 |
Cg1a—H21a | 1.89 | H31a—H32a | 0.4034 |
Cg1a—H21a | 2.8538 | H31a—Cg4a | 2.0669 |
Cg1a—H21a | 2.1087 | H31a—Cg4a | 1.7952 |
Cg1a—H21a | 2.6637 | H31a—Cg4a | 1.5324 |
Cg1a—H21a | 2.6307 | H31a—Cg4a | 1.5883 |
Cg1a—H22a | 2.0669 | H31a—Cg4a | 1.89 |
Cg1a—H22a | 2.1087 | H31a—Cg4a | 2.1087 |
Cg1a—H22a | 1.89 | H31a—H41a | 2.3674 |
Cg1a—H22a | 2.9739 | H31a—H41a | 1.5477 |
Cg1a—H22a | 1.5883 | H31a—H41a | 1.2988 |
Cg1a—H22a | 2.792 | H31a—H41a | 2.0463 |
Cg1a—H22a | 1.5324 | H31a—H41a | 2.7197 |
Cg1a—H22a | 2.6307 | H31a—H41a | 2.8469 |
Cg1a—H22a | 1.7952 | H31a—H42a | 2.8754 |
Cg1a—H22a | 2.6637 | H31a—H42a | 2.5655 |
Cg1a—H22a | 2.8538 | H31a—H42a | 1.7917 |
Cg1a—Cg3a | 2.4691 | H31a—H42a | 1.2345 |
Cg1a—Cg3a | 2.5068 | H31a—H42a | 1.7917 |
Cg1a—Cg3a | 2.5805 | H31a—H42a | 2.5655 |
Cg1a—Cg3a | 2.6165 | H31a—H43a | 2.9962 |
Cg1a—Cg3a | 2.5805 | H31a—H43a | 2.5553 |
Cg1a—Cg3a | 2.5068 | H31a—H43a | 2.1188 |
Cg1a—H31a | 2.6637 | H31a—H43a | 2.2128 |
Cg1a—H31a | 2.6307 | H31a—H43a | 2.71 |
Cg1a—H31a | 2.792 | H32a—H32a | 1.2984 |
Cg1a—H31a | 2.974 | H32a—H32a | 2.2489 |
Cg1a—H31a | 2.8538 | H32a—H32a | 2.5969 |
Cg1a—H32a | 2.6637 | H32a—H32a | 2.2489 |
Cg1a—H32a | 2.8538 | H32a—H32a | 1.2984 |
Cg1a—H32a | 2.9739 | H32a—Cg4a | 2.0669 |
Cg1a—H32a | 2.792 | H32a—Cg4a | 2.1087 |
Cg1a—H32a | 2.6307 | H32a—Cg4a | 1.89 |
H11a—H11a | 1.2984 | H32a—Cg4a | 1.5883 |
H11a—H11a | 1.2987 | H32a—Cg4a | 1.5324 |
H11a—H11a | 2.249 | H32a—Cg4a | 1.7952 |
H11a—H11a | 2.0463 | H32a—H41a | 2.8754 |
H11a—H11a | 2.5969 | H32a—H41a | 2.5655 |
H11a—H11a | 2.7197 | H32a—H41a | 1.7916 |
H11a—H11a | 2.249 | H32a—H41a | 1.2345 |
H11a—H11a | 2.8469 | H32a—H41a | 1.7916 |
H11a—H11a | 1.2984 | H32a—H41a | 2.5655 |
H11a—H11a | 2.3674 | H32a—H42a | 2.3674 |
H11a—H11a | 1.5477 | H32a—H42a | 2.8469 |
H11a—H12a | 1.632 | H32a—H42a | 2.7197 |
H11a—H12a | 2.4233 | H32a—H42a | 2.0463 |
H11a—H12a | 1.7916 | H32a—H42a | 1.2988 |
H11a—H12a | 2.5653 | H32a—H42a | 1.5477 |
H11a—H12a | 1.2345 | H32a—H43a | 2.9961 |
H11a—H12a | 2.02 | H32a—H43a | 2.71 |
H11a—H12a | 1.7916 | H32a—H43a | 2.2128 |
H11a—H12a | 0.9334 | H32a—H43a | 2.1188 |
H11a—H12a | 2.5655 | H32a—H43a | 2.5553 |
H11a—H12a | 0.4034 | Cg4a—Cg4a | 0.433 |
H11a—H12a | 2.8754 | Cg4a—Cg4a | 0.75 |
H11a—H12a | 2.5655 | Cg4a—Cg4a | 0.866 |
H11a—Cg2a | 2.0669 | Cg4a—Cg4a | 0.75 |
H11a—Cg2a | 1.7952 | Cg4a—Cg4a | 0.433 |
H11a—Cg2a | 1.5324 | Cg4a—H41a | 0.9994 |
H11a—Cg2a | 2.9739 | Cg4a—H41a | 1.4311 |
H11a—Cg2a | 1.5883 | Cg4a—H41a | 1.7096 |
H11a—Cg2a | 2.792 | Cg4a—H41a | 1.6577 |
H11a—Cg2a | 1.89 | Cg4a—H41a | 1.3034 |
H11a—Cg2a | 2.6307 | Cg4a—H41a | 0.9078 |
H11a—Cg2a | 2.1087 | Cg4a—H42a | 0.9994 |
H11a—Cg2a | 2.6637 | Cg4a—H42a | 0.9078 |
H11a—Cg2a | 2.8538 | Cg4a—H42a | 1.3034 |
H11a—H21a | 2.3674 | Cg4a—H42a | 1.6577 |
H11a—H21a | 1.5477 | Cg4a—H42a | 1.7096 |
H11a—H21a | 1.2988 | Cg4a—H42a | 1.4311 |
H11a—H21a | 2.0463 | Cg4a—H43a | 1.0046 |
H11a—H21a | 2.7197 | Cg4a—H43a | 1.2027 |
H11a—H21a | 2.7897 | Cg4a—H43a | 3.006 |
H11a—H21a | 2.8469 | Cg4a—H43a | 1.5235 |
H11a—H21a | 2.4691 | Cg4a—H43a | 2.9323 |
H11a—H21a | 2.7897 | Cg4a—H43a | 1.6609 |
H11a—H22a | 2.8754 | Cg4a—H43a | 3.006 |
H11a—H22a | 2.5655 | Cg4a—H43a | 1.5235 |
H11a—H22a | 1.7917 | Cg4a—H43a | 1.2027 |
H11a—H22a | 1.2345 | H41a—H41a | 1.2984 |
H11a—H22a | 2.6396 | H41a—H41a | 2.2489 |
H11a—H22a | 1.7917 | H41a—H41a | 2.5969 |
H11a—H22a | 2.5018 | H41a—H41a | 2.2489 |
H11a—H22a | 2.5655 | H41a—H41a | 1.2984 |
H11a—H22a | 2.9597 | H41a—H42a | 1.632 |
H11a—Cg3a | 2.6637 | H41a—H42a | 0.4034 |
H11a—Cg3a | 2.8538 | H41a—H42a | 0.9334 |
H11a—Cg3a | 2.974 | H41a—H42a | 2.02 |
H11a—Cg3a | 2.792 | H41a—H42a | 2.5653 |
H11a—Cg3a | 2.6307 | H41a—H42a | 2.4233 |
H11a—H31a | 2.4691 | H41a—H43a | 1.1585 |
H11a—H31a | 2.7897 | H41a—H43a | 0.9668 |
H11a—H31a | 2.7897 | H41a—H43a | 1.7248 |
H11a—H32a | 2.9597 | H41a—H43a | 2.9885 |
H11a—H32a | 2.6396 | H41a—H43a | 2.3286 |
H11a—H32a | 2.5018 | H41a—H43a | 2.9196 |
H12a—H12a | 1.2984 | H41a—H43a | 2.4145 |
H12a—H12a | 2.7197 | H41a—H43a | 1.9467 |
H12a—H12a | 2.2489 | H42a—H42a | 1.2984 |
H12a—H12a | 2.0463 | H42a—H42a | 2.249 |
H12a—H12a | 2.5969 | H42a—H42a | 2.5969 |
H12a—H12a | 1.2987 | H42a—H42a | 2.249 |
H12a—H12a | 2.2489 | H42a—H42a | 1.2984 |
H12a—H12a | 1.5476 | H42a—H43a | 1.1585 |
H12a—H12a | 1.2984 | H42a—H43a | 1.9467 |
H12a—H12a | 2.3673 | H42a—H43a | 2.9196 |
H12a—H12a | 2.8469 | H42a—H43a | 2.4145 |
H12a—Cg2a | 2.0669 | H42a—H43a | 2.9885 |
H12a—Cg2a | 2.1087 | H42a—H43a | 2.3286 |
H12a—Cg2a | 2.792 | H42a—H43a | 1.7248 |
H12a—Cg2a | 1.89 | H42a—H43a | 0.9668 |
H12a—Cg2a | 2.9739 | H43a—H43a | 1.01 |
H12a—Cg2a | 1.5883 | H43a—H43a | 2.2877 |
H12a—Cg2a | 1.5324 | H43a—H43a | 1.7493 |
H12a—Cg2a | 2.8538 | H43a—H43a | 2.0526 |
H12a—Cg2a | 1.7952 | H43a—H43a | 2.02 |
H12a—Cg2a | 2.6637 | H43a—H43a | 2.2877 |
H12a—Cg2a | 2.6307 | H43a—H43a | 1.7493 |
H12a—H21a | 2.8754 | H43a—H43a | 2.6969 |
H12a—H21a | 2.5655 | H43a—H43a | 1.01 |
H12a—H21a | 2.6396 | H43a—H43a | 2.8799 |
H12a—H21a | 1.7916 | H43a—H43a | 2.6969 |
H12a—H21a | 1.2345 | | |
Experimental details
Crystal data |
Chemical formula | 6(CH4N2O6)·0.893(C8H18) |
Mr | 462.35 |
Crystal system, space group | Hexagonal, ? |
Temperature (K) | 293 |
Wave vectors | q = 0.89300c* |
a, c (Å) | 8.226 (4), 11.019 (4) |
V (Å3) | 645.7 (4) |
Z | 6 |
Radiation type | Mo Kα |
µ (mm−1) | 0.09 |
Crystal size (mm) | × × |
|
Data collection |
Diffractometer | Imaging plate diffractometer |
Absorption correction | – |
No. of measured, independent and observed (3) reflections | 4915, 418, 278 |
Rint | 0.085 |
(sin θ/λ)max (Å−1) | 0.619 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.055, 0.063, 3.14 |
No. of reflections | 418 |
No. of parameters | 28 |
No. of restraints | ? |
Δρmax, Δρmin (e Å−3) | 1.27, −0.19 |