checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2005src0352
Bond precision: C-C = 0.0063 A Wavelength=0.71073
Cell: a=35.086(7) b=14.184(3) c=26.639(5)
alpha=90 beta=119.17(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 11576(5) 11575(4)
Space group C 2/c C2/c
Hall group -C 2yc -C 2yc
Moiety formula C72 H162 Cl3 P6 Ru2, C24 H54 Cl4 P2 Ru ?
Sum formula C96 H216 Cl7 P8 Ru3 C96 H216 Cl7 P8 Ru3
Mr 2169.81 2169.81
Dx,g cm-3 1.245 1.245
Z 4 4
Mu (mm-1) 0.697 0.698
F000 4652.0 4652.0
F000' 4645.20
h,k,lmax 45,18,34 45,18,34
Nref 13285 13201
Tmin,Tmax 0.804,0.966 0.705,0.966
Tmin' 0.686
Correction method= MULTI-SCAN
Data completeness= 0.994 Theta(max)= 27.480
R(reflections)= 0.0494( 9239) wR2(reflections)= 0.1385( 13201)
S = 1.034 Npar= 568

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

Alert level A PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.04 Ratio
Alert level B PLAT213_ALERT_2_B Atom C135 has ADP max/min Ratio ..... 4.10 prola PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.44 Ratio PLAT413_ALERT_2_B Short Inter XH3 .. XHn H30A .. H52A .. 2.03 Ang.
Alert level C PLAT213_ALERT_2_C Atom C136 has ADP max/min Ratio ..... 3.10 oblat PLAT213_ALERT_2_C Atom C151 has ADP max/min Ratio ..... 3.20 prola PLAT213_ALERT_2_C Atom C51 has ADP max/min Ratio ..... 3.10 prola PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.95 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.54 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ru1 -- Cl2_a .. 5.22 su PLAT410_ALERT_2_C Short Intra H...H Contact H21B .. H33B .. 1.98 Ang. PLAT411_ALERT_2_C Short Inter H...H Contact H11B .. H51B .. 2.14 Ang. PLAT411_ALERT_2_C Short Inter H...H Contact H45B .. H35C .. 2.07 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C35 -- C36 .. 0.19 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C24 H54 Cl4 P2 Ru
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 18.68 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 7.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 300
1 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 11 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 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 2 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 2005src0352 - ellipsoid plot

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