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 = 0.0105 A Wavelength=0.71073
Cell: a=11.5628(5) b=12.1797(5) c=14.6529(8)
alpha=80.292(2) beta=72.282(2) gamma=81.472(2)
Temperature: 150 K
Calculated Reported
Volume 1927.19(16) 1927.19(16)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C23 H19 Fe N3 O2 ?
Sum formula C23 H19 Fe N3 O2 C23 H19 Fe N3 O2
Mr 425.26 425.26
Dx,g cm-3 1.466 1.466
Z 4 4
Mu (mm-1) 0.807 0.807
F000 880.0 880.0
F000' 881.67
h,k,lmax 13,14,17 13,14,17
Nref 6827 6791
Tmin,Tmax 0.953,0.960 0.946,0.961
Tmin' 0.945
Correction method= EMPIRICAL
Data completeness= 0.995 Theta(max)= 25.030
R(reflections)= 0.0664( 2824) wR2(reflections)= 0.1567( 6791)
S = 0.907 Npar= 523

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 RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.164 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 42 Perc. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C44 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C42 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C42 -C47 1.36 Ang. PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 11 PLAT420_ALERT_2_C D-H Without Acceptor N6 - H6 ... ? PLAT234_ALERT_4_C Large Hirshfeld Difference C4 -- C5 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C21 -- C22 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C25 -- C26 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C45 -- C46 .. 0.16 Ang.
Alert level G PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 200 Deg.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 4 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

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