checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s93
Bond precision: C-C = 0.0050 A Wavelength=0.71073
Cell: a=12.463(5) b=10.797(1) c=22.201(5)
alpha=90 beta=91.765(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2986.0(14) 2986.0(14)
Space group C 2/c C2/c
Hall group -C 2yc -C 2yc
Moiety formula C11 H11 Fe N3 O7, N O3 C11 H11 Fe N3 O7, N O3
Sum formula C11 H11 Fe N4 O10 C11 H11 Fe N4 O10
Mr 415.09 415.09
Dx,g cm-3 1.847 1.847
Z 8 8
Mu (mm-1) 1.079 1.079
F000 1688.0 1688.0
F000' 1691.75
h,k,lmax 16,14,28 16,13,28
Nref 3415 3398
Tmin,Tmax 0.937,0.947 0.900,0.948
Tmin' 0.898
Correction method= MULTI-SCAN
Data completeness= 0.995 Theta(max)= 27.440
R(reflections)= 0.0516( 2463) wR2(reflections)= 0.1389( 3398)
S = 1.032 Npar= 251

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 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.834(10) ...... 3.00 su-Ra O11 -H11A 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.836(10) ...... 3.00 su-Ra O11 -H11B 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.835(10) ...... 3.00 su-Ra O12 -H12A 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.834(10) ...... 3.00 su-Ra O12 -H12B 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.834(10) ...... 3.00 su-Ra O11 -H11A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.836(10) ...... 3.00 su-Ra O11 -H11B 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.835(10) ...... 3.00 su-Ra O12 -H12A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.834(10) ...... 3.00 su-Ra O12 -H12B 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.92(3), Rep 1.925(14) ...... 2.14 su-Ra H11A -O1 1.555 2.555 PLAT736_ALERT_1_C H...A Calc 1.81(3), Rep 1.808(13) ...... 2.31 su-Ra H11B -O33 1.555 3.455
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 6.62 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 0 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 s93 - ellipsoid plot

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