checkCIF/PLATON report. You have not supplied any structure factors. As a result the full set of tests cannot be run. THIS REPORT IS FOR GUIDANCE ONLY.
checkCIF/PLATON report You have not supplied any structure factors. As a result the full set of tests cannot be run. THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE. No syntax errors found.
CIF dictionary
Interpreting this report
Datablock: anup Bond precision: Cell:
C-C = 0.0132 A
Wavelength=1.54184
Temperature:
a=27.3668(18) alpha=90 293 K
b=4.8074(4) beta=97.937(7)
c=19.2045(17) gamma=90
Volume Space group Hall group Moiety formula Sum formula Mr Dx,g cm-3 Z Mu (mm-1) F000 F000’ h,k,lmax Nref Tmin,Tmax Tmin’
Calculated Reported 2502.4(3) 2502.4(3) P 21/c P 21/c -P 2ybc ? C28 H34 N2 O2 [+ solvent] C28 H34 N2 O2 C28 H34 N2 O2 [+ solvent] C28 H34 N2 O2 430.57 430.57 1.143 1.143 4 4 0.558 0.558 928.0 928.0 930.53 33,5,23 33,5,23 4806 4628 0.875,0.946 0.875,0.946 0.846
Correction method= # Reported T Limits: Tmin=0.875 Tmax=0.946 AbsCorr = ? Data completeness= 0.963
Theta(max)= 70.840
R(reflections)= 0.1302( 2684)
wR2(reflections)= 0.4146( 4628)
S = 1.179
Npar= 290
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 PLAT084_ALERT_3_B High wR2 Value (i.e. > 0.25) ................... PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... PLAT990_ALERT_1_B Deprecated RES file style based SQUEEZE job ....
0.41 Report 0.01325 Ang. ! Note
Alert level C PLAT029_ALERT_3_C PLAT052_ALERT_1_C PLAT082_ALERT_2_C PLAT250_ALERT_2_C PLAT369_ALERT_2_C
_diffrn_measured_fraction_theta_full value Low . Info on Absorption Correction Method Not Given High R1 Value .................................. Large U3/U1 Ratio for Average U(i,j) Tensor .... Long C(sp2)-C(sp2) Bond C8 C15 ..
0.963 Please 0.13 2.2 1.53
Note Do ! Report Note Ang.
Please 1 ? 25.16 mixed 293 293 73 ! 2014
Do ! Report Check Why ? Check Check Check A**3 Info Note
Alert level G PLAT005_ALERT_5_G PLAT007_ALERT_5_G PLAT066_ALERT_1_G PLAT083_ALERT_2_G PLAT093_ALERT_1_G PLAT199_ALERT_1_G PLAT200_ALERT_1_G PLAT605_ALERT_4_G PLAT869_ALERT_4_G PLAT899_ALERT_4_G
0 3 5 10
ALERT ALERT ALERT ALERT
level level level level
6 4 3 3 2
ALERT ALERT ALERT ALERT ALERT
type type type type type
1 2 3 4 5
No Embedded Refinement Details found in the CIF Number of Unrefined Donor-H Atoms .............. Predicted and Reported Tmin&Tmax Range Identical SHELXL Second Parameter in WGHT Unusually Large No s.u.’s on H-positions, Refinement Reported as Reported _cell_measurement_temperature ..... (K) Reported _diffrn_ambient_temperature ..... (K) Largest Solvent Accessible VOID in the Structure ALERTS Related to the use of SQUEEZE Suppressed SHELXL97 is Deprecated and Succeeded by SHELXL
A B C G
= = = =
Most likely a serious problem - resolve or explain A potentially serious problem, consider carefully Check. Ensure it is not caused by an omission or oversight General information/check it is not something unexpected
CIF construction/syntax error, inconsistent or missing data Indicator that the structure model may be wrong or deficient Indicator that the structure quality may be low Improvement, methodology, query or suggestion Informative message, check
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 Synchrotron 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.
PLATON version of 27/03/2017; check.def file version of 24/03/2017
Datablock anup - ellipsoid plot
