checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 94src254
Bond precision: C-C = 0.0066 A Wavelength=0.71069
Cell: a=27.788(4) b=10.768(7) c=17.471(6)
alpha=90 beta=95.14(3) gamma=90
Temperature: 293 K
Calculated Reported
Volume 5207(4) 5207(4)
Space group C 2/c C2/c
Hall group -C 2yc -C 2yc
Moiety formula C38 H26 Fe C38 H26 Fe
Sum formula C38 H26 Fe C38 H26 Fe
Mr 538.44 538.44
Dx,g cm-3 1.374 1.374
Z 8 8
Mu (mm-1) 0.606 0.606
F000 2240.0 2240.0
F000' 2243.45
h,k,lmax 32,12,20 31,11,19
Nref 4590 3949
Tmin,Tmax 0.886,0.886
Tmin' 0.886
Correction method= Not given
Data completeness= 0.860 Theta(max)= 24.980
R(reflections)= 0.0485( 2192) wR2(reflections)= 0.1097( 3949)
S = 0.830 Npar= 352

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.86
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 24.98 From the CIF: _diffrn_reflns_theta_full 24.98 From the CIF: _reflns_number_total 3949 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4590 Completeness (_total/calc) 86.03% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.86
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. un CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.73 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.20 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7 PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ? PLAT234_ALERT_4_C Large Hirshfeld Difference C16 -- C17 .. 0.17 Ang.
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 24.98 From the CIF: _reflns_number_total 3949 From the CIF: _diffrn_reflns_limit_ max hkl 27. 9. 19. From the CIF: _diffrn_reflns_limit_ min hkl -31. -11. -18. TEST1: Expected hkl limits for theta max Calculated maximum hkl 33. 12. 20. Calculated minimum hkl -33. -12. -20. PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C6 -C19 1.42 Ang. PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C25 -C38 1.42 Ang. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 264 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 1 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 94src254 - ellipsoid plot

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