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 = 0.0089 A Wavelength=0.71073
Cell: a=8.2038(2) b=9.2704(2) c=35.2128(8)
alpha=90 beta=91.468(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2677.14(11) 2677.14(11)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C25 H43 N2, F6 P C25 H43 N2, F6 P
Sum formula C25 H43 F6 N2 P C25 H43 F6 N2 P
Mr 516.58 516.58
Dx,g cm-3 1.282 1.282
Z 4 4
Mu (mm-1) 0.160 0.160
F000 1104.0 1104.0
F000' 1105.05
h,k,lmax 9,11,41 9,11,41
Nref 4725 4688
Tmin,Tmax 0.969,0.969 0.906,1.056
Tmin' 0.969
Correction method= MULTI-SCAN
Data completeness= 0.992 Theta(max)= 25.030
R(reflections)= 0.1067( 3500) wR2(reflections)= 0.2945( 4688)
S = 0.977 Npar= 310

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 C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.107 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.294 PLAT082_ALERT_2_C High R1 Value .................................. 0.11 PLAT084_ALERT_2_C High R2 Value .................................. 0.29 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.25 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 9 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P1 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C25 H43 N2
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 27.95
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 2 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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry