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checkCIF/PLA
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.org/cgi-bin/checkcif_hkl.pl
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checkCIF (basic structural check) running
Checking for embedded fcf data in CIF ...
Found embedded fcf data in CIF
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om uploaded CIF
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.
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checkCIF/PLA
TON (basic structural check)
Structure factors have been supplied for datablock(s) p17207
THIS REPOR
T IS FOR GUIDANCE ONL
Y. IF USED AS P
ART OF A
REVIEW PROCEDURE FOR PUBLICA
TION, IT SHOULD NOT
REPLACE THE EXPER
TISE OF AN EXPERIENCED
CRYSTALLOGRAPHIC REFEREE.
No syntax errors found.
CIF dictionary
Please wait while processing ....
Interpreting this report
Structure factor report
Datablock: p17207
Bond precision:
C-C = 0.0031 A
Wavelength=1.54178
Cell:
a=5.6677(7)
b=15.3928(16)
c=15.4429(18)
alpha=90
beta=98.957(6)
gamma=90
Temperature:
100 K
Calculated
Reported
Volume
1330.8(3)
1330.8(3)
Space group
P 21
P 1 21 1
Hall group
P 2yb
P 2yb
Moiety formula
C13 H16 B F3 N2
C13 H16 B F3 N2
Sum formula
C13 H16 B F3 N2
C13 H16 B F3 N2
Mr
268.09
268.09
Dx,g cm-3
1.338
1.338
Z
4
4
Mu (mm-1)
0.920
0.920
F000
560.0
560.0
F000'
562.00
h,k,lmax
7,19,19
7,19,19
Nref
5722[
2971]
5657
Tmin,Tmax
0.824,0.955
0.892,1.000
Tmin'
0.824
Correction method= # Reported
T Limits: Tmin=0.892
Tmax=1.000
AbsCorr = MULTI-SCAN
Data completeness= 1.90/0.99
Theta(max)= 78.467
R(reflections)= 0.0307(
5508)
wR2(reflections)= 0.0763(
5657)
S = 1.058
Npar= 375
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 B
PLAT410_ALERT_2_B
Short Intra H...H Contact H12B .. H6C . 1.84 Ang.
10/19/2017
checkCIF/PLA
TON page 2
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.org/cgi-bin/checkcif_hkl.pl
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Author Response:
H6C is a 15% occupied disorder
ed site. Ther
e is presumably some
accomodation by the phenyl ring part of the time.
Alert level C
PLAT978_ALERT_2_C
Number C-C Bonds with Positive Residual Density. 0 Info
Alert level G
PLAT301_ALERT_3_G
Main Residue Disorder ..............(Resd 1).. 16% Note
PLAT720_ALERT_4_G
Number of Unusual/Non-Standard Labels .......... 10 Note
PLAT791_ALERT_4_G
The Model has Chirality at C6 (Chiral SPGR) R Verify
PLAT791_ALERT_4_G
The Model has Chirality at C6B (Chiral SPGR) R Verify
PLAT912_ALERT_4_G
Missing # of FCF Reflections Above STh/L= 0.600 5 Note
0
ALERT level A
= Most likely a serious problem - resolve or explain
1
ALERT level B
= A potentially serious problem, consider carefully
1
ALERT level C
= Check. Ensure it is not caused by an omission or oversight
5
ALERT level G
= General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
4 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Validation r
esponse form
Please find below a validation response form (VRF) that can be filled in and pasted into your CIF
.
# start Validation Reply Form
_vrf_PLAT978_p17207
;
PROBLEM: Number C-C Bonds with Positive Residual Density. 0 Info
RESPONSE: ...
;
# end Validation Reply Form
It is advisable to attempt to resolve as many as possible of the alerts in all categories.
Often the minor
alerts point to easily fixed oversights, errors and omissions in your
CIF or refinement strategy
, so
attention to these fine details can be worthwhile.
In order to resolve some of the more serious problems
it may be necessary to
carry out additional measurements or structure refinements. However
,
the
purpose of your study may justify the reported deviations and the more
serious of these should
normally be commented upon in the discussion or
experimental section of a paper or in the
"special_details" fields of the CIF
.
checkCIF was carefully designed to identify outliers and unusual
parameters,
but every test has its limitations and alerts that are not important in a particular
case may
appear. Conversely
, the absence of alerts does not guarantee there are
no aspects of the results needing
attention. It is up to the individual to
critically assess their own results and, if necessary
, seek expert
advice.
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 Synchr
otr
on Radiation
); however
, if you intend to submit to
Acta
Crystallographica Section C
or
E
or
IUCrData
, 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.