checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s93
Bond precision: C-C = 0.0290 A Wavelength=0.71073
Cell: a=18.1092(14) b=9.6385(6) c=12.7261(7)
alpha=90 beta=102.100(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2171.9(2) 2171.9(2)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P2ybc
Moiety formula C29 H27 Fe N ?
Sum formula C29 H27 Fe N C29 H27 Fe N
Mr 445.37 445.37
Dx,g cm-3 1.362 1.362
Z 4 4
Mu (mm-1) 0.711 0.711
F000 936.0 936.0
F000' 937.64
h,k,lmax 21,11,15 21,11,15
Nref 3845 3808
Tmin,Tmax 0.880,0.986 0.871,0.986
Tmin' 0.867
Correction method= MULTI-SCAN
Data completeness= 0.990 Theta(max)= 25.030
R(reflections)= 0.1849( 2456) wR2(reflections)= 0.4644( 3808)
S = 1.100 Npar= 283

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

Alert level A RFACR01_ALERT_3_A The value of the weighted R factor is > 0.45 Weighted R factor given 0.464 PLAT084_ALERT_2_A High R2 Value .................................. 0.46
Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 3.528 Test value = 2.600 RFACG01_ALERT_3_B The value of the R factor is > 0.15 R factor given 0.185 RINTA01_ALERT_3_B The value of Rint is greater than 0.18 Rint given 0.198 PLAT020_ALERT_3_B The value of Rint is greater than 0.12 ......... 0.20 PLAT082_ALERT_2_B High R1 Value .................................. 0.18 PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 3.53 eA-3 PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 29
Alert level C DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.20 PLAT213_ALERT_2_C Atom C1# has ADP max/min Ratio ..... 3.50 oblat PLAT213_ALERT_2_C Atom C12# has ADP max/min Ratio ..... 3.50 oblat
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 153.83 PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C002 -C015 1.41 Ang. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 58
2 ALERT level A = In general: serious problem 7 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 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 s93 - ellipsoid plot

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