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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_{2} groups within each tunnel wall.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768100020218/na0114sup1.cif
Contains datablock octano1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768100020218/na0114octano1sup2.hkl
Contains datablock octano1

Computing details top

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).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
(octano1) top
Crystal data top
6(CH4N2O6)·0.893(C8H18)Dx = 1.189 Mg m3
Mr = 462.35Mo Kα radiation, λ = 0.71073 Å
Hexagonal, ?Cell parameters from 608 reflections
q = 0.89300c*θ = 2.9–26.1°
a = 8.226 (4) ŵ = 0.09 mm1
c = 11.019 (4) ÅT = 293 K
V = 645.7 (4) Å3Hexagonal prism, colourless
Z = 6 × × mm
F(000) = 251
Data collection top
Imaging plate
diffractometer
Rint = 0.085
Radiation source: xray tubeθmax = 26.1°, θmin = 2.9°
Graphite monochromatorh = 1010
4915 measured reflectionsk = 1010
418 independent reflectionsl = 1212
278 reflections with 3
Refinement top
Refinement on F28 parameters
R[F2 > 2σ(F2)] = 0.055Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
wR(F2) = 0.063(Δ/σ)max = 0.011
S = 3.14Δρmax = 1.27 e Å3
418 reflectionsΔρmin = 0.19 e Å3
Crystal data top
6(CH4N2O6)·0.893(C8H18)V = 645.7 (4) Å3
Mr = 462.35Z = 6
Hexagonal, ?Mo Kα radiation
q = 0.89300c*µ = 0.09 mm1
a = 8.226 (4) ÅT = 293 K
c = 11.019 (4) Å × × mm
Data collection top
Imaging plate
diffractometer
278 reflections with 3
4915 measured reflectionsRint = 0.085
418 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.05528 parameters
wR(F2) = 0.063Δρmax = 1.27 e Å3
S = 3.14Δρmin = 0.19 e Å3
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
xyzUiso*/UeqOcc. (<1)
O0.6404 (2)0.3202 (1)0.0833330.0375 (8)
C0.8164 (4)0.4082 (2)0.0833330.035 (1)
N0.9128 (3)0.4340 (3)0.1854 (2)0.049 (1)
Uh10.858 (3)0.392 (3)0.245 (2)0.043 (5)
Uh21.029 (3)0.481 (3)0.187 (2)0.043 (5)
Centera0000.0379950
Xa0.121566000.0379950
Ya000.0816740.0379950
Cg1a0.05263800.0500250.1669540.166667
H11a0.065510.1145440.0500250.1669540.166667
H12a0.1800530.1145440.0500250.1669540.166667
Cg2a0.05263800.1500760.1669540.166667
H21a0.1800530.1145440.1500760.1669540.166667
H22a0.065510.1145440.1500760.1669540.166667
Cg3a0.05263800.2501270.1669540.166667
H31a0.065510.1145440.2501270.1669540.166667
H32a0.1800530.1145440.2501270.1669540.166667
Cg4a0.05263800.3501780.1669540.166667
H41a0.1800530.1145440.3501780.1669540.166667
H42a0.065510.1145440.3501780.1669540.166667
H43a0.12278100.4168240.1669540.166667
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O0.033 (1)0.0464 (9)0.028 (1)0.0167 (6)00.0020 (8)
C0.045 (2)0.036 (1)0.028 (2)0.0223 (9)00.006 (1)
N0.036 (1)0.075 (2)0.027 (1)0.021 (1)0.001 (1)0.005 (1)
Cg1a0.1004310.1004310.30.05021600
H11a0.1004310.1004310.30.05021600
H12a0.1004310.1004310.30.05021600
Cg2a0.1004310.1004310.30.05021600
H21a0.1004310.1004310.30.05021600
H22a0.1004310.1004310.30.05021600
Cg3a0.1004310.1004310.30.05021600
H31a0.1004310.1004310.30.05021600
H32a0.1004310.1004310.30.05021600
Cg4a0.1004310.1004310.30.05021600
H41a0.1004310.1004310.30.05021600
H42a0.1004310.1004310.30.05021600
H43a0.1004310.1004310.30.05021600
Bond lengths (Å) top
O—C1.254 (3)H12a—H21a1.7916
O—N2.250 (3)H12a—H21a2.5655
O—N2.250 (2)H12a—H21a2.9597
O—N2.988 (2)H12a—H21a2.5018
O—N2.988 (4)H12a—H22a2.3674
O—Uh12.38 (2)H12a—H22a2.8469
O—Uh12.38 (2)H12a—H22a2.7197
O—Uh12.29 (2)H12a—H22a2.0463
O—Uh12.29 (3)H12a—H22a1.2988
O—Uh22.19 (2)H12a—H22a2.7897
O—Uh22.19 (3)H12a—H22a1.5477
C—N1.330 (3)H12a—H22a2.4691
C—N1.330 (2)H12a—H22a2.7897
C—Uh11.83 (2)H12a—Cg3a2.6637
C—Uh11.83 (2)H12a—Cg3a2.6307
C—Uh12.95 (2)H12a—Cg3a2.792
C—Uh12.95 (3)H12a—Cg3a2.9739
C—Uh21.92 (2)H12a—Cg3a2.8538
C—Uh21.92 (2)H12a—H31a2.9597
C—H11a3.0208H12a—H31a2.5018
C—H11a3.0208H12a—H31a2.6396
C—H11a3.0208H12a—H32a2.4691
C—H12a3.1418H12a—H32a2.7897
C—H12a3.1417H12a—H32a2.7897
C—H12a3.1417Cg2a—Cg2a0.433
C—H21a3.1418Cg2a—Cg2a0.75
C—H21a3.1417Cg2a—Cg2a0.866
C—H22a3.0208Cg2a—Cg2a0.75
C—H22a3.0208Cg2a—Cg2a0.433
C—H22a3.0208Cg2a—H21a0.9994
C—H31a3.0208Cg2a—H21a1.4311
C—H31a3.0208Cg2a—H21a1.7096
C—H32a3.1418Cg2a—H21a1.6577
C—H32a3.1417Cg2a—H21a1.3034
C—H41a3.1418Cg2a—H21a0.9078
C—H41a3.1417Cg2a—H22a0.9994
C—H42a3.0208Cg2a—H22a0.9078
C—H42a3.0208Cg2a—H22a1.3034
N—N2.278 (3)Cg2a—H22a1.6577
N—Uh10.77 (2)Cg2a—H22a1.7096
N—Uh12.97 (3)Cg2a—H22a1.4311
N—Uh20.83 (2)Cg2a—Cg3a1.508
N—Uh22.46 (2)Cg2a—Cg3a1.4445
N—H11a2.7211Cg2a—Cg3a1.3083
N—H11a2.7211Cg2a—Cg3a1.2345
N—H11a3.0897Cg2a—Cg3a1.3083
N—H12a3.0897Cg2a—Cg3a1.4445
N—H12a2.7211Cg2a—H31a2.0669
N—H12a2.9264Cg2a—H31a2.1087
N—H12a3.2719Cg2a—H31a1.89
N—H21a2.9264Cg2a—H31a1.5883
N—H21a2.9264Cg2a—H31a1.5324
N—H21a3.2933Cg2a—H31a1.7952
N—H21a2.9249Cg2a—H32a2.0669
N—H21a2.9249Cg2a—H32a1.7952
N—H21a3.2719Cg2a—H32a1.5324
N—H22a2.7211Cg2a—H32a1.5883
N—H22a2.7211Cg2a—H32a1.89
N—H22a3.0897Cg2a—H32a2.1087
N—H31a2.7211Cg2a—Cg4a2.4691
N—H31a2.7211Cg2a—Cg4a2.5068
N—H31a3.0897Cg2a—Cg4a2.5805
N—H31a3.253Cg2a—Cg4a2.6165
N—H32a2.7211Cg2a—Cg4a2.5805
N—H32a2.9264Cg2a—Cg4a2.5068
N—H32a2.9264Cg2a—H41a2.6637
N—H32a2.9249Cg2a—H41a2.8538
N—H32a2.9249Cg2a—H41a2.9739
N—H41a2.9264Cg2a—H41a2.792
N—H41a2.9249Cg2a—H41a2.6307
N—H41a2.7211Cg2a—H42a2.6637
N—H42a2.7211Cg2a—H42a2.6307
N—H42a2.9249Cg2a—H42a2.792
N—H43a2.9837Cg2a—H42a2.974
N—H43a2.9837Cg2a—H42a2.8538
Uh1—Uh12.67 (5)H21a—H21a1.2984
Uh1—Uh12.81 (3)H21a—H21a2.2489
Uh1—Uh21.37 (3)H21a—H21a2.5969
Uh1—Uh22.71 (3)H21a—H21a2.2489
Uh1—H11a2.6528H21a—H21a1.2984
Uh1—H11a3.2523H21a—H22a1.632
Uh1—H12a2.6528H21a—H22a0.4034
Uh1—H12a2.8048H21a—H22a0.9334
Uh1—H21a2.9877H21a—H22a2.02
Uh1—H21a2.9877H21a—H22a2.5653
Uh1—H21a2.8048H21a—H22a2.4233
Uh1—H21a2.8048H21a—Cg3a2.0669
Uh1—H21a2.6528H21a—Cg3a2.1087
Uh1—H22a2.6528H21a—Cg3a1.89
Uh1—H22a2.6528H21a—Cg3a1.5883
Uh1—H22a3.2523H21a—Cg3a1.5324
Uh1—H31a2.6528H21a—Cg3a1.7952
Uh1—H31a2.6528H21a—H31a2.3674
Uh1—H31a2.8047H21a—H31a2.8469
Uh1—H32a2.6528H21a—H31a2.7197
Uh1—H32a2.9877H21a—H31a2.0463
Uh1—H32a2.9877H21a—H31a1.2988
Uh1—H32a2.8048H21a—H31a1.5477
Uh1—H32a2.8048H21a—H32a2.8754
Uh1—H41a2.9877H21a—H32a2.5655
Uh1—H41a2.8048H21a—H32a1.7916
Uh1—H41a2.6528H21a—H32a1.2345
Uh1—H42a2.6528H21a—H32a1.7916
Uh1—H42a2.6528H21a—H32a2.5655
Uh1—H42a2.8047H21a—Cg4a2.6637
Uh1—H43a2.9752H21a—Cg4a2.6307
Uh1—H43a2.9752H21a—Cg4a2.792
Uh2—Uh22.36 (3)H21a—Cg4a2.9739
Uh2—H11a2.7105H21a—Cg4a2.8538
Uh2—H11a2.893H21a—H41a2.4691
Uh2—H11a2.6391H21a—H41a2.7897
Uh2—H12a2.6391H21a—H41a2.7897
Uh2—H12a2.6391H21a—H42a2.9597
Uh2—H12a3.1873H21a—H42a2.5018
Uh2—H21a2.6391H21a—H42a2.6396
Uh2—H21a2.6391H22a—H22a1.2984
Uh2—H21a3.0063H22a—H22a2.249
Uh2—H21a3.0063H22a—H22a2.5969
Uh2—H21a3.1873H22a—H22a2.249
Uh2—H21a2.7105H22a—H22a1.2984
Uh2—H22a2.893H22a—Cg3a2.0669
Uh2—H22a2.893H22a—Cg3a1.7952
Uh2—H22a2.7105H22a—Cg3a1.5324
Uh2—H22a2.7105H22a—Cg3a1.5883
Uh2—H22a2.6391H22a—Cg3a1.89
Uh2—H22a3.2467H22a—Cg3a2.1087
Uh2—H31a2.7105H22a—H31a2.8754
Uh2—H31a2.7105H22a—H31a2.5655
Uh2—H31a3.2467H22a—H31a1.7917
Uh2—H31a2.893H22a—H31a1.2345
Uh2—H31a2.893H22a—H31a1.7917
Uh2—H31a2.6391H22a—H31a2.5655
Uh2—H32a2.7105H22a—H32a2.3674
Uh2—H32a2.6391H22a—H32a1.5477
Uh2—H32a2.6391H22a—H32a1.2988
Uh2—H32a3.0063H22a—H32a2.0463
Uh2—H32a3.1873H22a—H32a2.7197
Uh2—H41a2.6391H22a—H32a2.8469
Uh2—H41a3.0063H22a—Cg4a2.6637
Uh2—H41a2.893H22a—Cg4a2.8538
Uh2—H41a2.7105H22a—Cg4a2.974
Uh2—H42a2.893H22a—Cg4a2.792
Uh2—H42a2.7105H22a—Cg4a2.6307
Uh2—H42a2.6391H22a—H41a2.9597
Uh2—H42a3.0063H22a—H41a2.6396
Uh2—H43a2.8351H22a—H41a2.5018
Uh2—H43a2.8351H22a—H42a2.4691
Cg1a—Cg1a0.433H22a—H42a2.7897
Cg1a—Cg1a1.3083H22a—H42a2.7897
Cg1a—Cg1a0.75Cg3a—Cg3a0.433
Cg1a—Cg1a1.2345Cg3a—Cg3a0.75
Cg1a—Cg1a0.866Cg3a—Cg3a0.866
Cg1a—Cg1a1.3083Cg3a—Cg3a0.75
Cg1a—Cg1a0.75Cg3a—Cg3a0.433
Cg1a—Cg1a1.4445Cg3a—H31a0.9994
Cg1a—Cg1a0.433Cg3a—H31a0.9078
Cg1a—Cg1a1.508Cg3a—H31a1.3034
Cg1a—Cg1a1.4445Cg3a—H31a1.6577
Cg1a—H11a0.9994Cg3a—H31a1.7096
Cg1a—H11a0.9078Cg3a—H31a1.4311
Cg1a—H11a1.5324Cg3a—H32a0.9994
Cg1a—H11a1.3034Cg3a—H32a1.4311
Cg1a—H11a1.5883Cg3a—H32a1.7096
Cg1a—H11a1.6577Cg3a—H32a1.6577
Cg1a—H11a1.89Cg3a—H32a1.3034
Cg1a—H11a1.7096Cg3a—H32a0.9078
Cg1a—H11a2.1087Cg3a—Cg4a1.508
Cg1a—H11a1.4311Cg3a—Cg4a1.4445
Cg1a—H11a2.0669Cg3a—Cg4a1.3083
Cg1a—H11a1.7952Cg3a—Cg4a1.2345
Cg1a—H12a0.9994Cg3a—Cg4a1.3083
Cg1a—H12a1.4311Cg3a—Cg4a1.4445
Cg1a—H12a1.89Cg3a—H41a2.0669
Cg1a—H12a1.7096Cg3a—H41a1.7952
Cg1a—H12a1.5883Cg3a—H41a1.5324
Cg1a—H12a1.6577Cg3a—H41a1.5883
Cg1a—H12a1.5324Cg3a—H41a1.89
Cg1a—H12a1.3034Cg3a—H41a2.1087
Cg1a—H12a1.7952Cg3a—H42a2.0669
Cg1a—H12a0.9078Cg3a—H42a2.1087
Cg1a—H12a2.0669Cg3a—H42a1.89
Cg1a—H12a2.1087Cg3a—H42a1.5883
Cg1a—Cg2a1.508Cg3a—H42a1.5324
Cg1a—Cg2a1.4445Cg3a—H42a1.7952
Cg1a—Cg2a2.5805Cg3a—H43a2.5126
Cg1a—Cg2a1.3083Cg3a—H43a2.424
Cg1a—Cg2a2.6165Cg3a—H43a2.2363
Cg1a—Cg2a1.2345Cg3a—H43a2.1363
Cg1a—Cg2a2.5805Cg3a—H43a2.2363
Cg1a—Cg2a1.3083Cg3a—H43a2.424
Cg1a—Cg2a2.5067H31a—H31a1.2984
Cg1a—Cg2a1.4445H31a—H31a2.249
Cg1a—Cg2a2.4691H31a—H31a2.5969
Cg1a—Cg2a2.5067H31a—H31a2.249
Cg1a—H21a2.0669H31a—H31a1.2984
Cg1a—H21a1.7952H31a—H32a1.632
Cg1a—H21a2.792H31a—H32a2.4233
Cg1a—H21a1.5324H31a—H32a2.5653
Cg1a—H21a2.9739H31a—H32a2.02
Cg1a—H21a1.5883H31a—H32a0.9334
Cg1a—H21a1.89H31a—H32a0.4034
Cg1a—H21a2.8538H31a—Cg4a2.0669
Cg1a—H21a2.1087H31a—Cg4a1.7952
Cg1a—H21a2.6637H31a—Cg4a1.5324
Cg1a—H21a2.6307H31a—Cg4a1.5883
Cg1a—H22a2.0669H31a—Cg4a1.89
Cg1a—H22a2.1087H31a—Cg4a2.1087
Cg1a—H22a1.89H31a—H41a2.3674
Cg1a—H22a2.9739H31a—H41a1.5477
Cg1a—H22a1.5883H31a—H41a1.2988
Cg1a—H22a2.792H31a—H41a2.0463
Cg1a—H22a1.5324H31a—H41a2.7197
Cg1a—H22a2.6307H31a—H41a2.8469
Cg1a—H22a1.7952H31a—H42a2.8754
Cg1a—H22a2.6637H31a—H42a2.5655
Cg1a—H22a2.8538H31a—H42a1.7917
Cg1a—Cg3a2.4691H31a—H42a1.2345
Cg1a—Cg3a2.5068H31a—H42a1.7917
Cg1a—Cg3a2.5805H31a—H42a2.5655
Cg1a—Cg3a2.6165H31a—H43a2.9962
Cg1a—Cg3a2.5805H31a—H43a2.5553
Cg1a—Cg3a2.5068H31a—H43a2.1188
Cg1a—H31a2.6637H31a—H43a2.2128
Cg1a—H31a2.6307H31a—H43a2.71
Cg1a—H31a2.792H32a—H32a1.2984
Cg1a—H31a2.974H32a—H32a2.2489
Cg1a—H31a2.8538H32a—H32a2.5969
Cg1a—H32a2.6637H32a—H32a2.2489
Cg1a—H32a2.8538H32a—H32a1.2984
Cg1a—H32a2.9739H32a—Cg4a2.0669
Cg1a—H32a2.792H32a—Cg4a2.1087
Cg1a—H32a2.6307H32a—Cg4a1.89
H11a—H11a1.2984H32a—Cg4a1.5883
H11a—H11a1.2987H32a—Cg4a1.5324
H11a—H11a2.249H32a—Cg4a1.7952
H11a—H11a2.0463H32a—H41a2.8754
H11a—H11a2.5969H32a—H41a2.5655
H11a—H11a2.7197H32a—H41a1.7916
H11a—H11a2.249H32a—H41a1.2345
H11a—H11a2.8469H32a—H41a1.7916
H11a—H11a1.2984H32a—H41a2.5655
H11a—H11a2.3674H32a—H42a2.3674
H11a—H11a1.5477H32a—H42a2.8469
H11a—H12a1.632H32a—H42a2.7197
H11a—H12a2.4233H32a—H42a2.0463
H11a—H12a1.7916H32a—H42a1.2988
H11a—H12a2.5653H32a—H42a1.5477
H11a—H12a1.2345H32a—H43a2.9961
H11a—H12a2.02H32a—H43a2.71
H11a—H12a1.7916H32a—H43a2.2128
H11a—H12a0.9334H32a—H43a2.1188
H11a—H12a2.5655H32a—H43a2.5553
H11a—H12a0.4034Cg4a—Cg4a0.433
H11a—H12a2.8754Cg4a—Cg4a0.75
H11a—H12a2.5655Cg4a—Cg4a0.866
H11a—Cg2a2.0669Cg4a—Cg4a0.75
H11a—Cg2a1.7952Cg4a—Cg4a0.433
H11a—Cg2a1.5324Cg4a—H41a0.9994
H11a—Cg2a2.9739Cg4a—H41a1.4311
H11a—Cg2a1.5883Cg4a—H41a1.7096
H11a—Cg2a2.792Cg4a—H41a1.6577
H11a—Cg2a1.89Cg4a—H41a1.3034
H11a—Cg2a2.6307Cg4a—H41a0.9078
H11a—Cg2a2.1087Cg4a—H42a0.9994
H11a—Cg2a2.6637Cg4a—H42a0.9078
H11a—Cg2a2.8538Cg4a—H42a1.3034
H11a—H21a2.3674Cg4a—H42a1.6577
H11a—H21a1.5477Cg4a—H42a1.7096
H11a—H21a1.2988Cg4a—H42a1.4311
H11a—H21a2.0463Cg4a—H43a1.0046
H11a—H21a2.7197Cg4a—H43a1.2027
H11a—H21a2.7897Cg4a—H43a3.006
H11a—H21a2.8469Cg4a—H43a1.5235
H11a—H21a2.4691Cg4a—H43a2.9323
H11a—H21a2.7897Cg4a—H43a1.6609
H11a—H22a2.8754Cg4a—H43a3.006
H11a—H22a2.5655Cg4a—H43a1.5235
H11a—H22a1.7917Cg4a—H43a1.2027
H11a—H22a1.2345H41a—H41a1.2984
H11a—H22a2.6396H41a—H41a2.2489
H11a—H22a1.7917H41a—H41a2.5969
H11a—H22a2.5018H41a—H41a2.2489
H11a—H22a2.5655H41a—H41a1.2984
H11a—H22a2.9597H41a—H42a1.632
H11a—Cg3a2.6637H41a—H42a0.4034
H11a—Cg3a2.8538H41a—H42a0.9334
H11a—Cg3a2.974H41a—H42a2.02
H11a—Cg3a2.792H41a—H42a2.5653
H11a—Cg3a2.6307H41a—H42a2.4233
H11a—H31a2.4691H41a—H43a1.1585
H11a—H31a2.7897H41a—H43a0.9668
H11a—H31a2.7897H41a—H43a1.7248
H11a—H32a2.9597H41a—H43a2.9885
H11a—H32a2.6396H41a—H43a2.3286
H11a—H32a2.5018H41a—H43a2.9196
H12a—H12a1.2984H41a—H43a2.4145
H12a—H12a2.7197H41a—H43a1.9467
H12a—H12a2.2489H42a—H42a1.2984
H12a—H12a2.0463H42a—H42a2.249
H12a—H12a2.5969H42a—H42a2.5969
H12a—H12a1.2987H42a—H42a2.249
H12a—H12a2.2489H42a—H42a1.2984
H12a—H12a1.5476H42a—H43a1.1585
H12a—H12a1.2984H42a—H43a1.9467
H12a—H12a2.3673H42a—H43a2.9196
H12a—H12a2.8469H42a—H43a2.4145
H12a—Cg2a2.0669H42a—H43a2.9885
H12a—Cg2a2.1087H42a—H43a2.3286
H12a—Cg2a2.792H42a—H43a1.7248
H12a—Cg2a1.89H42a—H43a0.9668
H12a—Cg2a2.9739H43a—H43a1.01
H12a—Cg2a1.5883H43a—H43a2.2877
H12a—Cg2a1.5324H43a—H43a1.7493
H12a—Cg2a2.8538H43a—H43a2.0526
H12a—Cg2a1.7952H43a—H43a2.02
H12a—Cg2a2.6637H43a—H43a2.2877
H12a—Cg2a2.6307H43a—H43a1.7493
H12a—H21a2.8754H43a—H43a2.6969
H12a—H21a2.5655H43a—H43a1.01
H12a—H21a2.6396H43a—H43a2.8799
H12a—H21a1.7916H43a—H43a2.6969
H12a—H21a1.2345

Experimental details

Crystal data
Chemical formula6(CH4N2O6)·0.893(C8H18)
Mr462.35
Crystal system, space groupHexagonal, ?
Temperature (K)293
Wave vectorsq = 0.89300c*
a, c (Å)8.226 (4), 11.019 (4)
V3)645.7 (4)
Z6
Radiation typeMo Kα
µ (mm1)0.09
Crystal size (mm) × ×
Data collection
DiffractometerImaging plate
diffractometer
Absorption correction
No. of measured, independent and
observed (3) reflections
4915, 418, 278
Rint0.085
(sin θ/λ)max1)0.619
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.055, 0.063, 3.14
No. of reflections418
No. of parameters28
No. of restraints?
Δρmax, Δρmin (e Å3)1.27, 0.19

Computer programs: STOE IPDS, JANA2000 (Petricek et al., 2000), JANA2000 (Petricel et al., 2000).

 

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