Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052519213013365/eb5026sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213013365/eb5026c6f10justsolvedsup2.hkl | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052519213013365/eb5026c6f10justsolvedsup3.rtv | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213013365/eb5026c6f10pbesolsup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052519213013365/eb5026c6f10pbe0sup5.hkl | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052519213013365/eb5026c6f10pbesolsup6.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052519213013365/eb5026c6f10pbe0sup7.rtv | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2052519213013365/eb5026sup8.pdf |
CCDC references: 958008; 958009; 958010
C6F10 | β = 113.34 (1)° |
Mr = 262.06 | V = 766.1 (3) Å3 |
Monoclinic, P21/n | Z = 4 |
Hall symbol: -P 2yn | Constant Wavelength Neutron Diffraction radiation, λ = 1.90900 Å |
a = 11.915 (3) Å | T = 4 K |
b = 7.247 (2) Å | × × mm |
c = 9.663 (2) Å |
C6F10 | β = 113.34 (1)° |
Mr = 262.06 | V = 766.1 (3) Å3 |
Monoclinic, P21/n | Z = 4 |
a = 11.915 (3) Å | Constant Wavelength Neutron Diffraction radiation, λ = 1.90900 Å |
b = 7.247 (2) Å | T = 4 K |
c = 9.663 (2) Å | × × mm |
x | y | z | Biso*/Beq | ||
C1 | 0.72845 | 0.67937 | −0.03636 | ||
C2 | 0.79459 | 0.50981 | 0.04909 | ||
C3 | 0.64935 | 0.63124 | −0.19967 | ||
C4 | 0.70362 | 0.36222 | 0.04943 | ||
C5 | 0.57698 | 0.45780 | −0.21471 | ||
C6 | 0.60203 | 0.33546 | −0.10224 | ||
F1 | 0.65730 | 0.74970 | 0.03118 | ||
F2 | 0.80947 | 0.81257 | −0.03165 | ||
F3 | 0.86815 | 0.55450 | 0.19251 | ||
F4 | 0.86787 | 0.44193 | −0.01641 | ||
F5 | 0.72372 | 0.60968 | −0.27536 | ||
F6 | 0.57586 | 0.77712 | −0.26519 | ||
F7 | 0.76495 | 0.20232 | 0.10331 | ||
F8 | 0.65484 | 0.41324 | 0.14964 | ||
F9 | 0.48321 | 0.42257 | −0.34763 | ||
F10 | 0.53213 | 0.18233 | −0.12617 |
C6F10 | β = 113.34° |
Mr = 262.06 | V = 766.1 Å3 |
Monoclinic, P21/n | Z = 4 |
Hall symbol: -P 2yn | ? radiation, λ = ? Å |
a = 11.915 Å | T = 4 K |
b = 7.247 Å | × × mm |
c = 9.663 Å |
C6F10 | β = 113.34° |
Mr = 262.06 | V = 766.1 Å3 |
Monoclinic, P21/n | Z = 4 |
a = 11.915 Å | ? radiation, λ = ? Å |
b = 7.247 Å | T = 4 K |
c = 9.663 Å | × × mm |
x | y | z | Biso*/Beq | ||
C5 | 0.271110 | 0.317148 | 0.531559 | ||
C4 | 0.208918 | 0.488379 | 0.437933 | ||
C6 | 0.345003 | 0.366469 | 0.699616 | ||
C3 | 0.302687 | 0.642378 | 0.450680 | ||
C1 | 0.413870 | 0.543415 | 0.718735 | ||
C2 | 0.394382 | 0.666771 | 0.608431 | ||
F5a | 0.348974 | 0.244529 | 0.474536 | ||
F5b | 0.185437 | 0.189606 | 0.521239 | ||
F4a | 0.149386 | 0.440731 | 0.292039 | ||
F4b | 0.126733 | 0.554579 | 0.490813 | ||
F6b | 0.265672 | 0.377611 | 0.770516 | ||
F6a | 0.423610 | 0.225946 | 0.765769 | ||
F3b | 0.241045 | 0.802961 | 0.400265 | ||
F3a | 0.360490 | 0.599842 | 0.357026 | ||
F1 | 0.496772 | 0.573270 | 0.857262 | ||
F2 | 0.457393 | 0.823388 | 0.633012 |
C6F10 | c = 9.6630 Å |
Mr = 262.06 | β = 113.3400° |
Monoclinic, P21/n | V = ? Å3 |
Hall symbol: -P 2yn | Z = 4 |
a = 11.9150 Å | ? radiation, λ = ? Å |
b = 7.2470 Å | × × mm |
C6F10 | β = 113.3400° |
Mr = 262.06 | V = ? Å3 |
Monoclinic, P21/n | Z = 4 |
a = 11.9150 Å | ? radiation, λ = ? Å |
b = 7.2470 Å | × × mm |
c = 9.6630 Å |
x | y | z | Biso*/Beq | ||
C5 | 0.271276 | 0.317614 | 0.531404 | ||
C4 | 0.209131 | 0.488434 | 0.438172 | ||
C6 | 0.344938 | 0.366778 | 0.698972 | ||
C3 | 0.302630 | 0.641849 | 0.450999 | ||
C1 | 0.413738 | 0.543755 | 0.717998 | ||
C2 | 0.394215 | 0.666074 | 0.608830 | ||
F5a | 0.348460 | 0.245437 | 0.474781 | ||
F5b | 0.186212 | 0.191038 | 0.520883 | ||
F4a | 0.149929 | 0.441150 | 0.293383 | ||
F4b | 0.127533 | 0.554034 | 0.490576 | ||
F6b | 0.266563 | 0.378384 | 0.769460 | ||
F6a | 0.422937 | 0.227520 | 0.764519 | ||
F3b | 0.241516 | 0.801098 | 0.400947 | ||
F3a | 0.360331 | 0.599684 | 0.358682 | ||
F1 | 0.495985 | 0.573023 | 0.855899 | ||
F2 | 0.456604 | 0.822094 | 0.632901 |
Experimental details
(c6f10justsolved) | (c6f10pbesol) | (c6f10pbe0) | |
Crystal data | |||
Chemical formula | C6F10 | C6F10 | C6F10 |
Mr | 262.06 | 262.06 | 262.06 |
Crystal system, space group | Monoclinic, P21/n | Monoclinic, P21/n | Monoclinic, P21/n |
Temperature (K) | 4 | 4 | ? |
a, b, c (Å) | 11.915 (3), 7.247 (2), 9.663 (2) | 11.915, 7.247, 9.663 | 11.9150, 7.2470, 9.6630 |
β (°) | 113.34 (1) | 113.34 | 113.3400 |
V (Å3) | 766.1 (3) | 766.1 | ? |
Z | 4 | 4 | 4 |
Radiation type | Constant Wavelength Neutron Diffraction, λ = 1.90900 Å | ?, λ = ? Å | ?, λ = ? Å |
µ (mm−1) | ? | ? | ? |
Crystal size (mm) | × × | × × | × × |
Data collection | |||
Diffractometer | 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 Å−3) | ?, ? | ?, ? | ?, ? |
Computer programs: ESPOIR.