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Acta Cryst. (2008). E64, m512-m513 [ doi:10.1107/S1600536808005485 ]
Chloridotris[tris(4-fluorophenyl)phosphine]rhodium(I) methanol solvate
Online 5 March 2008
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.009 Å
- Disorder in main residue
- R factor = 0.035
- wR factor = 0.076
- Data-to-parameter ratio = 8.9
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT213_ALERT_2_A Atom C10 has ADP max/min Ratio ............. 10.90 prola
| Author Response: ...These two atoms are disordered fragments of the same atom.
Restraints were used to maintain 'phenyl' geometry for both halves of the
disordered fragment, and the EADP instruction was used to keep the
anisotropic displacement parameters equivalent. The low resolution data
is likely responsible for the prolate ellipsoid.
|
PLAT213_ALERT_2_A Atom C10B has ADP max/min Ratio ............. 10.90 prola
| Author Response: ...These two atoms are disordered fragments of the same atom.
Restraints were used to maintain 'phenyl' geometry for both halves of the
disordered fragment, and the EADP instruction was used to keep the
anisotropic displacement parameters equivalent. The low resolution data
is likely responsible for the prolate ellipsoid.
|
PLAT410_ALERT_2_A Short Intra H...H Contact H30 .. H24B .. 1.49 Ang.
| Author Response: ...C24B is one fragment of a disordered phenyl ring. It sweeps out
an area close to the phenyl ring containing C30. The phenyl ring containing
C30 also has moderately large displacement parameters and likely occupies a
different orientation when H24B approaches H30.
|
Alert level B
ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
Tmin and Tmax reported: 0.544 0.983
Tmin(prime) and Tmax expected: 0.836 0.983
RR(prime) = 0.650
Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.65
PLAT213_ALERT_2_B Atom C7 has ADP max/min Ratio ............. 4.40 oblat
| Author Response: ...These two atoms are disordered fragments of the same atom.
Restraints were used to maintain 'phenyl' geometry for both halves of the
disordered fragment, and the EADP instruction was used to keep the
anisotropic displacement parameters equivalent. The low resolution data
is likely responsible for the prolate ellipsoid.
|
PLAT213_ALERT_2_B Atom C7B has ADP max/min Ratio ............. 4.40 oblat
| Author Response: ...These two atoms are disordered fragments of the same atom.
Restraints were used to maintain 'phenyl' geometry for both halves of the
disordered fragment, and the EADP instruction was used to keep the
anisotropic displacement parameters equivalent. The low resolution data
is likely responsible for the prolate ellipsoid.
|
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.11 Ratio
PLAT301_ALERT_3_B Main Residue Disorder ......................... 31.00 Perc.
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97
PLAT213_ALERT_2_C Atom C11 has ADP max/min Ratio ............. 3.40 prola
| Author Response: ...These two atoms are disordered fragments of the same atom.
Restraints were used to maintain 'phenyl' geometry for both halves of the
disordered fragment, and the EADP instruction was used to keep the
anisotropic displacement parameters equivalent. The low resolution data
is likely responsible for the prolate ellipsoid.
|
PLAT213_ALERT_2_C Atom C17 has ADP max/min Ratio ............. 3.20 prola
| Author Response: ...These two atoms are disordered fragments of the same atom.
Restraints were used to maintain 'phenyl' geometry for both halves of the
disordered fragment, and the EADP instruction was used to keep the
anisotropic displacement parameters equivalent. The low resolution data
is likely responsible for the prolate ellipsoid.
|
PLAT213_ALERT_2_C Atom C21 has ADP max/min Ratio ............. 3.10 prola
| Author Response: ...These two atoms are disordered fragments of the same atom.
Restraints were used to maintain 'phenyl' geometry for both halves of the
disordered fragment, and the EADP instruction was used to keep the
anisotropic displacement parameters equivalent. The low resolution data
is likely responsible for the prolate ellipsoid.
|
PLAT213_ALERT_2_C Atom C11B has ADP max/min Ratio ............. 3.40 prola
| Author Response: ...These two atoms are disordered fragments of the same atom.
Restraints were used to maintain 'phenyl' geometry for both halves of the
disordered fragment, and the EADP instruction was used to keep the
anisotropic displacement parameters equivalent. The low resolution data
is likely responsible for the prolate ellipsoid.
|
PLAT213_ALERT_2_C Atom C21B has ADP max/min Ratio ............. 3.10 prola
| Author Response: ...These two atoms are disordered fragments of the same atom.
Restraints were used to maintain 'phenyl' geometry for both halves of the
disordered fragment, and the EADP instruction was used to keep the
anisotropic displacement parameters equivalent. The low resolution data
is likely responsible for the prolate ellipsoid.
|
PLAT213_ALERT_2_C Atom C24B has ADP max/min Ratio ............. 3.60 prola
| Author Response: ...These two atoms are disordered fragments of the same atom.
Restraints were used to maintain 'phenyl' geometry for both halves of the
disordered fragment, and the EADP instruction was used to keep the
anisotropic displacement parameters equivalent. The low resolution data
is likely responsible for the prolate ellipsoid.
|
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.28 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C24 - C24B .. 5.82 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for F4
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C17
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C24B
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C19B
PLAT245_ALERT_2_C U(iso) H1O Smaller than U(eq) O1 by ... 0.01 AngSq
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 9
PLAT355_ALERT_3_C Long O-H Bond (0.82A) O1 - H1O ... 1.04 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C1 - C2 ... 1.39 Ang.
PLAT410_ALERT_2_C Short Intra H...H Contact H18 .. H20 .. 1.90 Ang.
| Author Response: ...C24B is one fragment of a disordered phenyl ring. It sweeps out
an area close to the phenyl ring containing C30. The phenyl ring containing
C30 also has moderately large displacement parameters and likely occupies a
different orientation when H24B approaches H30.
|
PLAT432_ALERT_2_C Short Inter X...Y Contact C9 .. C20B .. 3.16 Ang.
PLAT741_ALERT_1_C Bond Calc 1.389(6), Rep 1.38970 ...... Missing su
C1 -C2 1.555 1.555
Alert level G
REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may
be needed to determine absolute structure
From the CIF: _diffrn_reflns_theta_max 26.29
From the CIF: _reflns_number_total 3312
Count of symmetry unique reflns 2500
Completeness (_total/calc) 132.48%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 812
Fraction of Friedel pairs measured 0.325
Are heavy atom types Z>Si present yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 15
3 ALERT level A = In general: serious problem
6 ALERT level B = Potentially serious problem
22 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
23 ALERT type 2 Indicator that the structure model may be wrong or deficient
8 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
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