checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2010src0401
Bond precision: C-C = 0.0170 A Wavelength=0.71073
Cell: a=7.3738(4) b=24.5405(19) c=21.2954(16)
alpha=90 beta=97.475(4) gamma=90
Temperature: 120 K
Calculated Reported
Volume 3820.8(5) 3820.8(5)
Space group P 21/n P 21/n
Hall group -P 2yn -P 2yn
Moiety formula 2(C20 H19 Fe N3 O2), C H2 Cl2 2(C20 H19 Fe N3 O2), C H2 Cl2
Sum formula C41 H40 Cl2 Fe2 N6 O4 C41 H40 Cl2 Fe2 N6 O4
Mr 863.39 863.39
Dx,g cm-3 1.501 1.501
Z 4 4
Mu (mm-1) 0.951 0.951
F000 1784.0 1784.0
F000' 1788.48
h,k,lmax 8,29,25 8,29,25
Nref 6723 6530
Tmin,Tmax 0.977,0.981 0.790,0.981
Tmin' 0.781
Correction method= MULTI-SCAN
Data completeness= 0.971 Theta(max)= 25.000
R(reflections)= 0.1204( 3669) wR2(reflections)= 0.2629( 6530)
S = 1.084 Npar= 500

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

Alert level A PLAT213_ALERT_2_A Atom C104 has ADP max/min Ratio ..... 6.10 prola
Alert level B PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 17
Alert level C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.120 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.263 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT082_ALERT_2_C High R1 Value .................................. 0.12 PLAT084_ALERT_2_C High wR2 Value ................................. 0.26 PLAT213_ALERT_2_C Atom C18 has ADP max/min Ratio ..... 3.10 oblat PLAT213_ALERT_2_C Atom C20 has ADP max/min Ratio ..... 3.20 prola PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.70 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.75 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uso(min) ... 4.07 Rati PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C212 PLAT234_ALERT_4_C Large Hirshfeld Difference N12 -- C11 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N21 -- C21 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C27 -- C28 .. 0.16 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C1S
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 79.43 PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 0 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 6 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 22/03/2010
Datablock 2010src0401 - ellipsoid plot

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