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A rotating glass capillary cell with a gas handling system has been built to allow in situ studies by powder X-ray diffraction. The cell can be used to condense volatile compounds, or to follow solid-state chemical reactions under vacuum or at gas pressures up to around 7 × 105 Pa. Using the cell, cooled by a stream of helium gas, the solid phases of 1,2-dichlorotrifluoroethane (HCFC-123a) and 2-chloro-1,1,1,2-tetrafluoroethane (HCFC-124) have been investigated using powder synchrotron X-ray radiation. These were found to have disordered hexagonal structures, with a = 4.018 (5), c = 6.553 (1) Å and a = 4.048 (1), c = 6.625 (1) Å, respectively, at 64 K.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0909049503007969/kv2001sup1.cif
Contains datablocks global, I

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0909049503007969/kv2001Isup2.rtv
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0909049503007969/kv2001Isup3.hkl
Contains datablock I

CCDC reference: 209201

Computing details top

(I) top
Crystal data top
C2HCl2F3Z = ?
Mr = 152.93Melting point: 78 K
Hexagonal, P63/mmcSynchrotron radiation, λ = 0.401340 Å
a = 4.000 ÅT = 60 K
c = 6.523 Å × × mm
V = 90.37 Å3
Data collection top
h = ??l = ??
k = ??
Refinement top
S = 2.90
Crystal data top
C2HCl2F3V = 90.37 Å3
Mr = 152.93Z = ?
Hexagonal, P63/mmcSynchrotron radiation, λ = 0.401340 Å
a = 4.000 ÅT = 60 K
c = 6.523 Å × × mm
Data collection top
Refinement top
S = 2.90
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C0.140360.394820.042823.00*
C0.291450.692690.045923.00*
Cl0.343930.411340.194413.00*
Cl0.496590.682850.283753.00*
F0.314550.474290.190403.00*
F0.198200.045160.071903.00*
F0.464720.609280.103773.00*
H0.334200.978620.023556.00*

Experimental details

Crystal data
Chemical formulaC2HCl2F3
Mr152.93
Crystal system, space groupHexagonal, P63/mmc
Temperature (K)60
a, c (Å)4.000, 6.523
V3)90.37
Z?
Radiation typeSynchrotron, λ = 0.401340 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 ?, ?, 2.90
No. of reflections?
No. of parameters?
No. of restraints?
Δρmax, Δρmin (e Å3)?, ?

 

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