checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: |
C-C = 0.0107 A |
Wavelength=0.71073 |
Cell: |
a=11.972(2) |
b=10.107(2) |
c=15.432(3) |
|
alpha=90 |
beta=93.73(3) |
gamma=90 |
Temperature: |
150 K |
|
|
|
Calculated |
Reported |
Volume |
1863.3(6) |
1863.4(6) |
Space group |
P 21/n |
P2(1)/n |
Hall group |
-P 2yn |
? |
Moiety formula |
C19 H15 Au Cl N2 P S
|
?
|
Sum formula |
C19 H15 Au Cl N2 P S
|
C19 H15 Au Cl N2 P S
|
Mr |
566.79 |
566.78
|
Dx,g cm-3 |
2.020 |
2.020
|
Z |
4 |
4
|
Mu (mm-1) |
8.241 |
8.240
|
F000 |
1080.0 |
1080.0 |
F000' |
1074.10
|
|
h,k,lmax |
15,13,20 |
15,13,20 |
Nref |
4274 |
4212 |
Tmin,Tmax |
0.387,0.517 |
0.319,0.558 |
Tmin' |
0.218 |
|
Correction method= MULTI-SCANS |
|
Data completeness= 0.985 |
Theta(max)= 27.500 |
R(reflections)= 0.0499( 3191) |
wR2(reflections)= 0.1195( 4212) |
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level C
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as multi-scans
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 11
PLAT234_ALERT_4_C Large Hirshfeld Difference C10 -- C11 .. 0.16 Ang.
Alert level G
ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be
replaced by the scaled T values. Since the ratio of scaled T's
is identical to the ratio of reported T values, the scaling
does not imply a change to the absorption corrections used in
the study.
Ratio of Tmax expected/reported 0.926
Tmax scaled 0.517 Tmin scaled 0.295
ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type
field, which should be only a single keyword. A literature
citation should be included in the _exptl_absorpt_process_details
field.
PLAT062_ALERT_4_G Rescale T(min) & T(max) by ..................... 0.93
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n
1 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
3 ALERT level C = Check and explain
4 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
3 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF.
These basic checks will be run on all CIFs submitted for publication in
IUCr journals (Acta Crystallographica, Journal of Applied Crystallography,
Journal of Synchrotron Radiation); however, if you intend to submit to Acta
Crystallographica Section C or E, you should make sure that
full publication
checks are run on the final version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.
PLATON version of 19/05/2009; check.def file version of 13/05/2009
Datablock s92 - ellipsoid plot |
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