checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 04src0553
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=16.8121(12) b=19.229(2) c=22.968(3)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 7425.1(13) 7425.3(14)
Space group P b c a Pbca
Hall group -P 2ac 2ab ?
Moiety formula C37 H60 Fe P2 Rh, Cl O4 ?
Sum formula C37 H60 Cl Fe O4 P2 Rh C37 H60 Cl Fe O4 P2 Rh
Mr 825.00 825.00
Dx,g cm-3 1.476 1.476
Z 8 8
Mu (mm-1) 1.031 1.031
F000 3456.0 3456.0
F000' 3453.63
h,k,lmax 21,24,29 21,24,29
Nref 8524 8466
Tmin,Tmax 0.704,0.773 0.714,0.783
Tmin' 0.690
Correction method= MULTI-SCAN
Data completeness= 0.993 Theta(max)= 27.500
R(reflections)= 0.0340( 6749) wR2(reflections)= 0.1007( 8466)
S = 1.039 Npar= 448

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

Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.35 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Rh1 -- P2 .. 5.58 su PLAT350_ALERT_3_C Short C-H Bond (0.96A) C35 - H35 ... 0.83 Ang. PLAT412_ALERT_2_C Short Intra XH3 .. XHn H21B .. H32 .. 1.89 Ang. PLAT412_ALERT_2_C Short Intra XH3 .. XHn H26B .. H34 .. 1.88 Ang. PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 4 PLAT234_ALERT_4_C Large Hirshfeld Difference C34 -- C35 .. 0.11 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C3 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C18
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 5 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 12/11/2008; check.def file version of 12/11/2008
Datablock 04src0553 - ellipsoid plot

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