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 = 0.0061 A Wavelength=0.71073
Cell: a=19.1002(2) b=21.7245(3) c=29.1929(4)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 12113.4(3) 12113.4(3)
Space group P b c a Pbca
Hall group -P 2ac 2ab -P 2ac 2ab
Moiety formula C52 H57 Cl4 N O P2 Ru2, 3(C H Cl3) ?
Sum formula C55 H60 Cl13 N O P2 Ru2 C55 H60 Cl13 N O P2 Ru2
Mr 1475.97 1475.97
Dx,g cm-3 1.619 1.619
Z 8 8
Mu (mm-1) 1.165 1.165
F000 5952.0 5952.0
F000' 5950.14
h,k,lmax 23,26,36 23,26,35
Nref 11904 11856
Tmin,Tmax 0.890,0.943 0.892,0.944
Tmin' 0.890
Correction method= EMPIRICAL
Data completeness= 0.996 Theta(max)= 26.000
R(reflections)= 0.0490( 8142) wR2(reflections)= 0.0995( 11856)
S = 1.120 Npar= 721

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 C30 has ADP max/min Ratio ..... 5.40 oblat PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.148 PLAT245_ALERT_2_C U(iso) H11 Smaller than U(eq) C11 by ... 0.01 AngSq PLAT245_ALERT_2_C U(iso) H14 Smaller than U(eq) C14 by ... 0.03 AngSq PLAT245_ALERT_2_C U(iso) H32 Smaller than U(eq) C32 by ... 0.02 AngSq PLAT245_ALERT_2_C U(iso) H32' Smaller than U(eq) C32' by ... 0.02 AngSq PLAT245_ALERT_2_C U(iso) H38E Smaller than U(eq) C38' by ... 0.01 AngSq PLAT245_ALERT_2_C U(iso) H100 Smaller than U(eq) C100 by ... 0.03 AngSq PLAT410_ALERT_2_C Short Intra H...H Contact H2 .. H7B .. 1.95 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C101 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C102 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C H Cl3
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 12.00 PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C30 -C35 1.42 Ang. PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C39' PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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