

Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889808005876/db5039sup1.cif |
![]() | Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889808005876/db5039Isup2.rtv |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S0021889808005876/db5039Isup3.hkl |
Program(s) used to refine structure: FULLPROF; molecular graphics: Diamond; software used to prepare material for publication: PLATON.
F7Ta·2(K) | V = 727.84 (9) Å3 |
Mr = 392.15 | Z = 4 |
Orthorhombic, PNMA | X-ray radiation, λ = 0.398230 Å |
Hall symbol: -P 2ac 2n | T = 993 K |
a = 10.0731 (7) Å | white |
b = 5.9456 (4) Å | cylinder, ? × ? × ? mm |
c = 12.1527 (9) Å |
'ESRF, ID31' diffractometer | Data collection mode: transmission |
Radiation source: synchrotron | 2θmin = 4.006°, 2θmax = 14.989°, 2θstep = 0.009° |
Specimen mounting: Pt capillary |
Rp = 9.646 | Profile function: Lorentzian |
Rwp = 13.361 | 10 parameters |
Rexp = 5.579 | 0 restraints |
RBragg = 18.477 | |
χ2 = NOT FOUND | Background function: linear approximation |
1203 data points | Preferred orientation correction: none |
F7Ta·2(K) | V = 727.84 (9) Å3 |
Mr = 392.15 | Z = 4 |
Orthorhombic, PNMA | X-ray radiation, λ = 0.398230 Å |
a = 10.0731 (7) Å | T = 993 K |
b = 5.9456 (4) Å | cylinder, ? × ? × ? mm |
c = 12.1527 (9) Å |
'ESRF, ID31' diffractometer | Data collection mode: transmission |
Specimen mounting: Pt capillary | 2θmin = 4.006°, 2θmax = 14.989°, 2θstep = 0.009° |
Rp = 9.646 | χ2 = NOT FOUND |
Rwp = 13.361 | 1203 data points |
Rexp = 5.579 | 10 parameters |
RBragg = 18.477 | 0 restraints |
Experimental. The powder was loaded into a X·X mm Pt capillary with wall thickness of Y·Y mm. The sample was heated by a hot air blower mounted perpendicular with respect to the capillary. |
Refinement. The structure was refined by geometry optimization done by cell energy minimization. This is why no estimated standard deviations are given for atomic coordinates. |
x | y | z | Uiso*/Ueq | ||
ta1 | 0.24260 | 0.25000 | 0.13150 | 0.074 (4)* | |
k1 | 0.12810 | 0.75000 | 0.95060 | 0.25 (2)* | |
k2 | 0.46380 | 0.25000 | 0.82820 | 0.25 (2)* | |
f1 | 0.35950 | 0.03360 | 0.05480 | 0.147 (17)* | |
f2 | 0.09270 | 0.03340 | 0.14590 | 0.147 (17)* | |
f3 | 0.30000 | 0.04770 | 0.25230 | 0.147 (17)* | |
f4 | 0.16340 | 0.25000 | 0.97990 | 0.147 (17)* |
Experimental details
Crystal data | |
Chemical formula | F7Ta·2(K) |
Mr | 392.15 |
Crystal system, space group | Orthorhombic, PNMA |
Temperature (K) | 993 |
a, b, c (Å) | 10.0731 (7), 5.9456 (4), 12.1527 (9) |
V (Å3) | 727.84 (9) |
Z | 4 |
Radiation type | X-ray, λ = 0.398230 Å |
µ (mm−1) | ? |
Specimen shape, size (mm) | Cylinder, ? × ? × ? |
Data collection | |
Data collection method | 'ESRF, ID31' |
Specimen mounting | Pt capillary |
Data collection mode | Transmission |
Scan method | ? |
2θ values (°) | 2θmin = 4.006 2θmax = 14.989 2θstep = 0.009 |
Refinement | |
R factors and goodness of fit | Rp = 9.646, Rwp = 13.361, Rexp = 5.579, RBragg = 18.477, χ2 = NOT FOUND |
No. of data points | 1203 |
No. of parameters | 10 |
Computer programs: FULLPROF, Diamond, PLATON.