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 = 0.0103 A Wavelength=0.71073
Cell: a=15.6500(3) b=14.7771(4) c=27.3245(5)
alpha=90 beta=102.417(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 6171.3(2) 6171.3(2)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C41 H29 As3 F3 Fe, C24 H20 B, 4(C2 H3 N) ?
Sum formula C73 H61 As3 B F3 Fe N4 C73 H61 As3 B F3 Fe N4
Mr 1342.68 1342.68
Dx,g cm-3 1.445 1.445
Z 4 4
Mu (mm-1) 1.897 1.897
F000 2736.0 2736.0
F000' 2738.81
h,k,lmax 20,19,35 20,19,34
Nref 14152 13882
Tmin,Tmax 0.796,0.981 0.751,0.981
Tmin' 0.738
Correction method= MULTI-SCAN
Data completeness= 0.981 Theta(max)= 27.480
R(reflections)= 0.0894( 9497) wR2(reflections)= 0.2826( 13882)
S = 1.128 Npar= 746

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 A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.13 Ratio
Alert level B PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 5 PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.63 Ratio PLAT230_ALERT_2_B Hirshfeld Test Diff for F2 -- C19 .. 8.21 su PLAT230_ALERT_2_B Hirshfeld Test Diff for F3 -- C35 .. 10.07 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) As1 -- Fe1 .. 16.23 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) As2 -- Fe1 .. 16.71 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) As3 -- Fe1 .. 31.64 su PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for Fe1 PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C2 - C3 ... 1.60 Ang.
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 3.210 Test value = 2.475 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.283 PLAT084_ALERT_2_C High R2 Value .................................. 0.28 PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 3.21 eA-3 PLAT230_ALERT_2_C Hirshfeld Test Diff for As3 -- C29 .. 6.04 su PLAT230_ALERT_2_C Hirshfeld Test Diff for As3 -- C30 .. 5.78 su PLAT230_ALERT_2_C Hirshfeld Test Diff for As3 -- C36 .. 6.46 su PLAT230_ALERT_2_C Hirshfeld Test Diff for F1 -- C11 .. 6.69 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for As3 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C2 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C35 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 10 PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C1 - C5 ... 1.22 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C4 - C5 ... 1.22 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C73
Alert level G PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.15 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 13.22
1 ALERT level A = In general: serious problem 9 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 24 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 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 s92 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry