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A crystallographic quantum-mechanical/molecular-mechanical model (c-QM/MM model) with full space-group symmetry has been developed for molecular crystals. The lattice energy was calculated by quantum-mechanical methods for short-range interactions and force-field methods for long-range interactions. The quantum-mechanical calculations covered the interactions within the molecule and the interactions of a reference molecule with each of the surrounding 12-15 molecules. The interactions with all other molecules were treated by force-field methods. In each optimization step the energies in the QM and MM shells were calculated separately as single-point energies; after adding both energy contributions, the crystal structure (including the lattice parameters) was optimized accordingly. The space-group symmetry was main­tained throughout. Crystal structures with more than one molecule per asymmetric unit, e.g. structures with Z' = 2, hydrates and solvates, have been optimized as well. Test calculations with different quantum-mechanical methods on nine small organic molecules revealed that the density functional theory methods with dispersion correction using the B97-D functional with 6-31G* basis set in combination with the DREIDING force field reproduced the experimental crystal structures with good accuracy. Subsequently the c-QM/MM method was applied to nine compounds from the CCDC blind tests resulting in good energy rankings and excellent geometric accuracies.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053273314018907/kx5031sup1.cif
Contains datablocks 1_ethane.cif, 2_propane.cif, 3_congressane.cif, 4_hexamethylenetetramine.cif, 5_benzene_P21c.cif, 5_benzene_Pbca.cif, 6_methanole_P-1.cif, methanol_P212121, 7_ethanole_Pc.cif, 7_ethanole_P21c, 8_acetac_Pna21.cif, oxalic_acid_P21c.cif, 9_oxalic_acid_Pbca.cif, I_1_opt.cif, I_2_opt.cif, II_opt.cif, III_opt.cif, IV_opt.cif, VI_opt.cif, VII_opt.cif, VIII_opt.cif, X_opt.cif, XI_opt.cif

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053273314018907/kx5031sup2.pdf
Supplementary material

Computing details top

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
(1_ethane.cif) top
Crystal data top
?β = 90.416°
Mr = ?V = 122.75 Å3
Monoclinic, P21/nZ = ?
a = 4.225 Å? radiation, λ = ? Å
b = 5.441 Å × × mm
c = 5.592 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 90.416°
Mr = ?V = 122.75 Å3
Monoclinic, P21/nZ = ?
a = 4.225 Å? radiation, λ = ? Å
b = 5.441 Å × × mm
c = 5.592 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.040140.102230.09583
H20.075870.070910.27665
H30.285720.109150.13262
H40.027340.285180.02697
(2_propane.cif) top
Crystal data top
?β = 91.033°
Mr = ?V = 342.66 Å3
Monoclinic, P2_1/nZ = ?
a = 4.1832 Å? radiation, λ = ? Å
b = 12.7487 Å × × mm
c = 7.0031 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 91.033°
Mr = ?V = 342.66 Å3
Monoclinic, P2_1/nZ = ?
a = 4.1832 Å? radiation, λ = ? Å
b = 12.7487 Å × × mm
c = 7.0031 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.215390.054780.22443
H20.049220.057120.19162
H30.340940.078610.08832
H40.281460.028800.25622
C50.307270.128830.39745
H60.179250.102980.53182
H70.570230.120390.43299
C80.229610.246440.35443
H90.033980.258670.32679
H100.357620.274280.22179
H110.304320.298500.47853
(3_congressane.cif) top
Crystal data top
?V = 891.26 Å3
Mr = ?Z = ?
Cubic, Pa3? radiation, λ = ? Å
a = 9.6325 Å × × mm
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?V = 891.26 Å3
Mr = ?Z = ?
Cubic, Pa3? radiation, λ = ? Å
a = 9.6325 Å × × mm
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.359980.640020.14002
C20.269640.547900.04559
C30.362180.455780.04601
H40.299680.700320.20032
H50.228250.602210.03361
H60.234970.487390.09570
(4_hexamethylenetetramine.cif) top
Crystal data top
?V = 320.15 Å3
Mr = ?Z = ?
Cubic, I43m? radiation, λ = ? Å
a = 6.841 Å × × mm
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?V = 320.15 Å3
Mr = ?Z = ?
Cubic, I43m? radiation, λ = ? Å
a = 6.841 Å × × mm
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.246600.001620.00162
N20.123400.123400.12340
H30.334340.089460.09271
(5_benzene_P21c.cif) top
Crystal data top
?β = 110.028°
Mr = ?V = 208.89 Å3
Monoclinic, P21/cZ = ?
a = 5.4170 Å? radiation, λ = ? Å
b = 5.4492 Å × × mm
c = 7.5320 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 110.028°
Mr = ?V = 208.89 Å3
Monoclinic, P21/cZ = ?
a = 5.4170 Å? radiation, λ = ? Å
b = 5.4492 Å × × mm
c = 7.5320 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.261400.023410.11498
C20.080150.202160.11875
C30.181170.178440.00379
H40.440120.039190.19358
H50.134860.340600.20008
H60.305170.301090.00653
(5_benzene_Pbca.cif) top
Crystal data top
?c = 6.7042 Å
Mr = ?V = 448.59 Å3
Orthorhombic, PbcaZ = ?
a = 7.3429 Å? radiation, λ = ? Å
b = 9.1125 Å × × mm
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?c = 6.7042 Å
Mr = ?V = 448.59 Å3
Orthorhombic, PbcaZ = ?
a = 7.3429 Å? radiation, λ = ? Å
b = 9.1125 Å × × mm
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.438910.144000.50701
C20.361420.046210.37201
C30.577490.099030.63459
H40.394730.258640.51249
H50.252620.080740.27236
H60.637980.173770.73972
(6_methanole_P-1.cif) top
Crystal data top
?β = 102.890°
Mr = ?γ = 93.850°
Triclinic, P1V = 238.16 Å3
a = 7.6700 ÅZ = ?
b = 4.4101 Å? radiation, λ = ? Å
c = 7.2405 Å × × mm
α = 88.100°
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 102.890°
Mr = ?γ = 93.850°
Triclinic, P1V = 238.16 Å3
a = 7.6700 ÅZ = ?
b = 4.4101 Å? radiation, λ = ? Å
c = 7.2405 Å × × mm
α = 88.100°
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
O10.27200.49610.1371
C20.39270.74090.1166
H30.29770.42380.2648
H40.32840.89510.0054
H50.51010.65650.0789
H60.43350.86140.2497
O70.13450.31190.7937
C80.02370.04410.7717
H90.25620.26270.8317
H100.09710.08020.6636
H110.01260.01860.9056
H120.09470.13780.7289
O130.22600.48390.4987
C140.33320.74370.5665
H150.10350.52960.4710
H160.46250.73830.5283
H170.35310.74920.7201
H180.26740.94570.5038
(methanol_P212121) top
Crystal data top
?c = 8.8671 Å
Mr = ?V = 200.53 Å3
Orthorhombic, P212121Z = ?
a = 4.8728 Å? radiation, λ = ? Å
b = 4.6411 Å × × mm
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?c = 8.8671 Å
Mr = ?V = 200.53 Å3
Orthorhombic, P212121Z = ?
a = 4.8728 Å? radiation, λ = ? Å
b = 4.6411 Å × × mm
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.49600.00510.1052
O10.23310.02540.1727
H10.19800.14750.2296
H20.53250.19090.0413
H30.65960.02800.1887
H40.50570.18800.0277
(7_ethanole_Pc.cif) top
Crystal data top
?β = 100.6°
Mr = ?V = 314.34 Å3
Monoclinic, PcZ = ?
a = 5.482 Å? radiation, λ = ? Å
b = 6.962 Å × × mm
c = 8.401 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 100.6°
Mr = ?V = 314.34 Å3
Monoclinic, PcZ = ?
a = 5.482 Å? radiation, λ = ? Å
b = 6.962 Å × × mm
c = 8.401 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.00460.29570.1431
C40.21330.27400.0459
H10.04950.02150.1778
H80.04210.42060.2256
H90.17910.32050.0586
H100.17600.14970.0377
H110.39580.25160.1303
H120.22560.40300.0287
O10.00760.13350.2485
C20.39510.22910.4792
C30.46820.25370.3133
H20.08390.16340.5523
H30.51140.11540.5512
H40.43060.36420.5506
H50.35420.36790.2426
H60.43420.11910.2430
H70.66850.29190.3298
O20.13180.17900.4470
(7_ethanole_P21c) top
Crystal data top
?β = 114.800°
Mr = ?V = 312.40 Å3
Monoclinic, P21/cZ = ?
a = 7.8260 Å? radiation, λ = ? Å
b = 5.6038 Å × × mm
c = 7.8470 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 114.800°
Mr = ?V = 312.40 Å3
Monoclinic, P21/cZ = ?
a = 7.8260 Å? radiation, λ = ? Å
b = 5.6038 Å × × mm
c = 7.8470 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
O10.06630.29680.1625
C20.29200.02350.0371
C30.24640.28470.0071
H40.03650.46300.1915
H50.24510.37700.1154
H60.35450.36950.0409
H70.29450.06750.0844
H80.18520.06000.0719
H90.42860.00250.1552
(8_acetac_Pna21.cif) top
Crystal data top
?c = 5.7499 Å
Mr = ?V = 312.70 Å3
Orthorhombic, Pna21Z = ?
a = 13.3086 Å? radiation, λ = ? Å
b = 4.0890 Å × × mm
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?c = 5.7499 Å
Mr = ?V = 312.70 Å3
Orthorhombic, Pna21Z = ?
a = 13.3086 Å? radiation, λ = ? Å
b = 4.0890 Å × × mm
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.144780.287470.17375
C20.069090.377910.35168
H10.161670.052610.11431
H20.107690.511740.49515
H30.012680.541730.28231
H40.032680.169680.42490
O10.108370.109130.00217
O20.232590.371990.17975
(oxalic_acid_P21c.cif) top
Crystal data top
?β = 115.830°
Mr = ?V = 157.43 Å3
Monoclinic, P21/cZ = ?
a = 5.8510 Å? radiation, λ = ? Å
b = 6.0150 Å × × mm
c = 4.9699 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 115.830°
Mr = ?V = 157.43 Å3
Monoclinic, P21/cZ = ?
a = 5.8510 Å? radiation, λ = ? Å
b = 6.0150 Å × × mm
c = 4.9699 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.12820.0049530.006372
H20.4592470.0986080.200781
O30.1666040.1038960.195963
O40.3023540.1116280.22216
(9_oxalic_acid_Pbca.cif) top
Crystal data top
?c = 7.8524 Å
Mr = ?V = 313.88 Å3
Orthorhombic, PcabZ = ?
a = 6.5594 Å? radiation, λ = ? Å
b = 6.0940 Å × × mm
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?c = 7.8524 Å
Mr = ?V = 313.88 Å3
Orthorhombic, PcabZ = ?
a = 6.5594 Å? radiation, λ = ? Å
b = 6.0940 Å × × mm
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
O10.157100.264700.00130
O20.023300.457100.22090
C30.055400.414900.05480
H40.097300.344100.28260
(I_1_opt.cif) top
Crystal data top
?c = 14.2229 Å
Mr = ?V = 900.33 Å3
Orthorhombic, PbcaZ = ?
a = 5.3187 Å? radiation, λ = ? Å
b = 12.4468 Å × × mm
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?c = 14.2229 Å
Mr = ?V = 900.33 Å3
Orthorhombic, PbcaZ = ?
a = 5.3187 Å? radiation, λ = ? Å
b = 12.4468 Å × × mm
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
O10.034650.203870.11795
C20.154500.118770.16644
H30.324720.141520.20446
C40.018970.026040.15096
C50.056530.094170.15630
H60.108600.124190.22796
H70.077850.151510.12389
C80.288240.063250.08957
H90.473940.075600.12227
H100.286070.101800.01838
C110.189990.053430.09140
C120.178050.162110.07195
H130.285340.221240.03099
(I_2_opt.cif) top
Crystal data top
?β = 90.982°
Mr = ?V = 455.43 Å3
Monoclinic, P2_1/cZ = ?
a = 4.9684 Å? radiation, λ = ? Å
b = 10.0375 Å × × mm
c = 9.8077 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 90.982°
Mr = ?V = 455.43 Å3
Monoclinic, P2_1/cZ = ?
a = 4.9684 Å? radiation, λ = ? Å
b = 10.0375 Å × × mm
c = 9.8077 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.040610.316550.00302
C20.228540.348600.10251
C30.405780.435160.19798
C40.524900.298890.25916
C50.332400.226310.15934
C60.204680.122490.09377
O70.023200.177130.00337
H80.091730.369170.06939
H90.290660.495620.27612
H100.557780.499420.14366
H110.484530.282980.37246
H120.744670.283950.23632
H130.208240.013590.09613
(II_opt.cif) top
Crystal data top
?β = 103.204°
Mr = ?V = 514.25 Å3
Monoclinic, P2_1/nZ = ?
a = 7.2899 Å? radiation, λ = ? Å
b = 8.7833 Å × × mm
c = 8.8590 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 103.204°
Mr = ?V = 514.25 Å3
Monoclinic, P2_1/nZ = ?
a = 7.2899 Å? radiation, λ = ? Å
b = 8.7833 Å × × mm
c = 8.8590 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
S10.357380.417830.16207
C10.304470.596400.08377
H10.359390.695750.15630
C20.196020.591660.07423
O10.130850.712800.16983
H20.172070.811340.11241
C30.157890.440400.13219
H30.078910.412640.25359
C30.237350.332850.01645
C50.233660.173630.03157
N10.232880.040480.04163
(III_opt.cif) top
Crystal data top
?β = 96.479°
Mr = ?V = 1094.45 Å3
Monoclinic, P2_1/cZ = ?
a = 6.8127 Å? radiation, λ = ? Å
b = 7.4710 Å × × mm
c = 21.6413 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 96.479°
Mr = ?V = 1094.45 Å3
Monoclinic, P2_1/cZ = ?
a = 6.8127 Å? radiation, λ = ? Å
b = 7.4710 Å × × mm
c = 21.6413 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.290950.103880.07261
H10.180640.026230.10181
C20.480750.098570.08534
H20.591780.175960.05622
B10.217010.211460.01998
O10.332710.314260.02471
O20.017140.217790.00976
C110.201600.383780.06271
C120.010510.325480.04175
C130.152260.374190.07079
H130.300900.330450.05374
C140.114690.484190.12331
H140.237420.524930.14820
C150.076350.542130.14446
H150.099910.627090.18548
C160.239530.493690.11409
H160.388150.538530.13043
C210.557090.000100.13584
C220.755990.024080.14581
H220.847200.113760.11500
C230.834540.063250.19435
H230.988160.041320.20180
C240.716890.178780.23331
H240.778120.249990.27064
C250.519630.205760.22355
H250.428420.298260.25320
C260.440670.117320.17555
H260.287880.142590.16793
(IV_opt.cif) top
Crystal data top
?β = 95.520°
Mr = ?V = 767.00 Å3
Monoclinic, P2_1/aZ = ?
a = 8.3314 Å? radiation, λ = ? Å
b = 10.6836 Å × × mm
c = 8.6502 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 95.520°
Mr = ?V = 767.00 Å3
Monoclinic, P2_1/aZ = ?
a = 8.3314 Å? radiation, λ = ? Å
b = 10.6836 Å × × mm
c = 8.6502 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
N10.021390.091050.19413
H20.075030.152930.19814
C30.172310.142030.19564
O40.188290.258370.20412
C50.311220.051520.19097
H60.413450.100580.13036
C70.272700.071440.10973
H80.372260.137900.11299
H90.255090.054460.01268
C100.122850.128260.19676
H110.088300.215600.14066
C120.015250.037550.19261
O130.154970.071320.19057
C140.152340.158780.36706
H150.238940.236620.36073
H160.042350.195390.43009
C170.215260.045640.45366
H180.118300.022180.48354
H190.253880.077230.56508
C200.351580.022810.35827
H210.381660.110960.41570
H220.460100.035340.34661
(VI_opt.cif) top
Crystal data top
?β = 86.157°
Mr = ?V = 1069.64 Å3
Monoclinic, P2_1/cZ = ?
a = 8.8320 Å? radiation, λ = ? Å
b = 9.2134 Å × × mm
c = 14.0267 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 86.157°
Mr = ?V = 1069.64 Å3
Monoclinic, P2_1/cZ = ?
a = 8.8320 Å? radiation, λ = ? Å
b = 9.2134 Å × × mm
c = 14.0267 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
H10.00390.01570.1941
C20.16210.09340.1186
C30.07760.15520.0925
C40.16850.16760.0145
H50.16840.26880.0251
C60.25310.04830.0104
H70.32220.05650.0717
C80.25210.08210.0404
H90.31910.17400.0198
C100.40940.36270.1613
C110.48200.47530.1156
H120.41530.55840.0769
C130.64010.47830.1197
H140.69910.56400.0837
C150.72340.36910.1682
H160.84670.37000.1694
C170.64990.25710.2137
H180.71520.17080.2501
C190.49180.25380.2107
H200.43280.16710.2456
N210.14670.20570.1804
N220.07770.02620.1401
N230.01150.26260.1217
H240.00570.36300.0938
H250.05740.25830.1868
O260.17110.45320.2418
O270.15130.42270.0658
S280.20740.36370.1591
(VII_opt.cif) top
Crystal data top
?β = 91.033°
Mr = ?V = 342.66 Å3
Monoclinic, P2_1/nZ = ?
a = 4.1832 Å? radiation, λ = ? Å
b = 12.7487 Å × × mm
c = 7.0031 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 91.033°
Mr = ?V = 342.66 Å3
Monoclinic, P2_1/nZ = ?
a = 4.1832 Å? radiation, λ = ? Å
b = 12.7487 Å × × mm
c = 7.0031 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.215390.054780.22443
H20.049220.057120.19162
H30.340940.078610.08832
H40.281460.028800.25622
C50.307270.128830.39745
H60.179250.102980.53182
H70.570230.120390.43299
C80.229610.246440.35443
H90.033980.258670.32679
H100.357620.274280.22179
H110.304320.298500.47853
(VIII_opt.cif) top
Crystal data top
?β = 103.129°
Mr = ?V = 836.67 Å3
Monoclinic, C2/cZ = ?
a = 9.8958 Å? radiation, λ = ? Å
b = 12.7552 Å × × mm
c = 6.8064 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 103.129°
Mr = ?V = 836.67 Å3
Monoclinic, C2/cZ = ?
a = 9.8958 Å? radiation, λ = ? Å
b = 12.7552 Å × × mm
c = 6.8064 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.302110.001540.31942
N10.347870.095960.37425
C20.264240.175460.25115
C30.152940.110680.11405
N20.180630.008400.16571
O10.351670.087040.38721
O20.054310.143280.01869
H10.440540.107230.47861
H20.215920.230820.33779
H30.322710.221340.16192
H40.123690.055310.09455
(X_opt.cif) top
Crystal data top
?β = 98.980°
Mr = ?V = 1069.64 Å3
Monoclinic, P2_1/nZ = ?
a = 12.5087 Å? radiation, λ = ? Å
b = 4.9545 Å × × mm
c = 17.4595 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 98.980°
Mr = ?V = 1069.64 Å3
Monoclinic, P2_1/nZ = ?
a = 12.5087 Å? radiation, λ = ? Å
b = 4.9545 Å × × mm
c = 17.4595 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.117740.527380.17310
C20.079900.399620.11100
C30.004530.214460.12563
C40.053200.155520.20102
C50.015860.291940.26276
C60.069260.478850.24835
N70.062780.232810.33894
C80.081370.417410.39804
O90.067150.663400.38653
C100.119290.302470.47698
C110.145790.039200.21590
N120.119190.474670.03137
O130.102710.316020.02082
O140.165000.697010.01913
N150.216810.692510.16307
O160.209760.919800.19283
O170.300930.588950.12906
H180.078410.033500.35284
H190.035250.123290.07681
H200.101460.573830.29580
H210.152290.098790.47477
H220.049930.290950.50859
H230.178950.438890.50903
H240.167200.115280.16153
H250.217050.056760.24972
H260.125120.211700.25023
(XI_opt.cif) top
Crystal data top
?β = 118.930°
Mr = ?V = 744.43 Å3
Monoclinic, P2_1/cZ = ?
a = 9.8094 Å? radiation, λ = ? Å
b = 9.0253 Å × × mm
c = 9.6364 Å
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 118.930°
Mr = ?V = 744.43 Å3
Monoclinic, P2_1/cZ = ?
a = 9.8094 Å? radiation, λ = ? Å
b = 9.0253 Å × × mm
c = 9.6364 Å
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
N10.378420.031270.13986
C10.335410.100780.01616
C20.250650.225080.02299
C30.249010.114350.14447
H10.369460.083850.13769
H20.433640.131720.03489
H30.253460.032340.11740
H40.327750.319690.08160
H50.138880.264960.07175
H60.275640.157480.26132
H70.139000.050560.09552
N20.338580.302940.10363
C40.303780.348150.05897
C50.127680.344130.11140
C60.177970.347700.06690
H80.426640.364740.19315
H90.347220.271850.11763
H100.344890.461130.06379
H110.073220.238120.16664
H120.055380.435790.18495
H130.120130.270030.10972
H140.172030.460450.10865

Experimental details

(1_ethane.cif)(2_propane.cif)(3_congressane.cif)(4_hexamethylenetetramine.cif)
Crystal data
Chemical formula????
Mr????
Crystal system, space groupMonoclinic, P21/nMonoclinic, P2_1/nCubic, Pa3Cubic, I43m
Temperature (K)????
a, b, c (Å)4.225, 5.441, 5.5924.1832, 12.7487, 7.00319.6325, 9.6325, 9.63256.841, 6.841, 6.841
α, β, γ (°)90, 90.416, 9090, 91.033, 9090, 90, 9090, 90, 90
V3)122.75342.66891.26320.15
Z????
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å?, λ = ? Å
µ (mm1)????
Crystal size (mm) × × × × × × × ×
Data collection
Diffractometer????
Absorption correction????
No. of measured, independent and
observed (?) reflections
?, ?, ? ?, ?, ? ?, ?, ? ?, ?, ?
Rint????
Refinement
R[F2 > 2σ(F2)], wR(F2), S ?, ?, ? ?, ?, ? ?, ?, ? ?, ?, ?
No. of reflections????
No. of parameters????
No. of restraints????
Δρmax, Δρmin (e Å3)?, ??, ??, ??, ?


(5_benzene_P21c.cif)(5_benzene_Pbca.cif)(6_methanole_P-1.cif)(methanol_P212121)
Crystal data
Chemical formula????
Mr????
Crystal system, space groupMonoclinic, P21/cOrthorhombic, PbcaTriclinic, P1Orthorhombic, P212121
Temperature (K)????
a, b, c (Å)5.4170, 5.4492, 7.53207.3429, 9.1125, 6.70427.6700, 4.4101, 7.24054.8728, 4.6411, 8.8671
α, β, γ (°)90, 110.028, 9090, 90, 9088.100, 102.890, 93.85090, 90, 90
V3)208.89448.59238.16200.53
Z????
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å?, λ = ? Å
µ (mm1)????
Crystal size (mm) × × × × × × × ×
Data collection
Diffractometer????
Absorption correction????
No. of measured, independent and
observed (?) reflections
?, ?, ? ?, ?, ? ?, ?, ? ?, ?, ?
Rint????
Refinement
R[F2 > 2σ(F2)], wR(F2), S ?, ?, ? ?, ?, ? ?, ?, ? ?, ?, ?
No. of reflections????
No. of parameters????
No. of restraints????
Δρmax, Δρmin (e Å3)?, ??, ??, ??, ?


(7_ethanole_Pc.cif)(7_ethanole_P21c)(8_acetac_Pna21.cif)(oxalic_acid_P21c.cif)
Crystal data
Chemical formula????
Mr????
Crystal system, space groupMonoclinic, PcMonoclinic, P21/cOrthorhombic, Pna21Monoclinic, P21/c
Temperature (K)????
a, b, c (Å)5.482, 6.962, 8.4017.8260, 5.6038, 7.847013.3086, 4.0890, 5.74995.8510, 6.0150, 4.9699
α, β, γ (°)90, 100.6, 9090, 114.800, 9090, 90, 9090, 115.830, 90
V3)314.34312.40312.70157.43
Z????
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å?, λ = ? Å
µ (mm1)????
Crystal size (mm) × × × × × × × ×
Data collection
Diffractometer????
Absorption correction????
No. of measured, independent and
observed (?) reflections
?, ?, ? ?, ?, ? ?, ?, ? ?, ?, ?
Rint????
Refinement
R[F2 > 2σ(F2)], wR(F2), S ?, ?, ? ?, ?, ? ?, ?, ? ?, ?, ?
No. of reflections????
No. of parameters????
No. of restraints????
Δρmax, Δρmin (e Å3)?, ??, ??, ??, ?


(9_oxalic_acid_Pbca.cif)(I_1_opt.cif)(I_2_opt.cif)(II_opt.cif)
Crystal data
Chemical formula????
Mr????
Crystal system, space groupOrthorhombic, PcabOrthorhombic, PbcaMonoclinic, P2_1/cMonoclinic, P2_1/n
Temperature (K)????
a, b, c (Å)6.5594, 6.0940, 7.85245.3187, 12.4468, 14.22294.9684, 10.0375, 9.80777.2899, 8.7833, 8.8590
α, β, γ (°)90, 90, 9090, 90, 9090, 90.982, 9090, 103.204, 90
V3)313.88900.33455.43514.25
Z????
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å?, λ = ? Å
µ (mm1)????
Crystal size (mm) × × × × × × × ×
Data collection
Diffractometer????
Absorption correction????
No. of measured, independent and
observed (?) reflections
?, ?, ? ?, ?, ? ?, ?, ? ?, ?, ?
Rint????
Refinement
R[F2 > 2σ(F2)], wR(F2), S ?, ?, ? ?, ?, ? ?, ?, ? ?, ?, ?
No. of reflections????
No. of parameters????
No. of restraints????
Δρmax, Δρmin (e Å3)?, ??, ??, ??, ?


(III_opt.cif)(IV_opt.cif)(VI_opt.cif)(VII_opt.cif)
Crystal data
Chemical formula????
Mr????
Crystal system, space groupMonoclinic, P2_1/cMonoclinic, P2_1/aMonoclinic, P2_1/cMonoclinic, P2_1/n
Temperature (K)????
a, b, c (Å)6.8127, 7.4710, 21.64138.3314, 10.6836, 8.65028.8320, 9.2134, 14.02674.1832, 12.7487, 7.0031
α, β, γ (°)90, 96.479, 9090, 95.520, 9090, 86.157, 9090, 91.033, 90
V3)1094.45767.001069.64342.66
Z????
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å?, λ = ? Å
µ (mm1)????
Crystal size (mm) × × × × × × × ×
Data collection
Diffractometer????
Absorption correction????
No. of measured, independent and
observed (?) reflections
?, ?, ? ?, ?, ? ?, ?, ? ?, ?, ?
Rint????
Refinement
R[F2 > 2σ(F2)], wR(F2), S ?, ?, ? ?, ?, ? ?, ?, ? ?, ?, ?
No. of reflections????
No. of parameters????
No. of restraints????
Δρmax, Δρmin (e Å3)?, ??, ??, ??, ?


(VIII_opt.cif)(X_opt.cif)(XI_opt.cif)
Crystal data
Chemical formula???
Mr???
Crystal system, space groupMonoclinic, C2/cMonoclinic, P2_1/nMonoclinic, P2_1/c
Temperature (K)???
a, b, c (Å)9.8958, 12.7552, 6.806412.5087, 4.9545, 17.45959.8094, 9.0253, 9.6364
α, β, γ (°)90, 103.129, 9090, 98.980, 9090, 118.930, 90
V3)836.671069.64744.43
Z???
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å
µ (mm1)???
Crystal size (mm) × × × × × ×
Data collection
Diffractometer???
Absorption correction???
No. of measured, independent and
observed (?) reflections
?, ?, ? ?, ?, ? ?, ?, ?
Rint???
Refinement
R[F2 > 2σ(F2)], wR(F2), S ?, ?, ? ?, ?, ? ?, ?, ?
No. of reflections???
No. of parameters???
No. of restraints???
Δρmax, Δρmin (e Å3)?, ??, ??, ?

 

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