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 = 0.0067 A Wavelength=0.71069
Cell: a=9.2135(2) b=11.5649(3) c=13.2669(4)
alpha=110.990(1) beta=96.126(1) gamma=111.168(1)
Temperature: 120 K
Calculated Reported
Volume 1184.67(6) 1184.67(6)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C60 H50 P4 Ru C60 H50 P4 Ru
Sum formula C60 H50 P4 Ru C60 H50 P4 Ru
Mr 995.95 995.95
Dx,g cm-3 1.396 1.396
Z 1 1
Mu (mm-1) 0.507 0.507
F000 514.0 514.0
F000' 513.29
h,k,lmax 10,13,15 10,13,15
Nref 4178 4073
Tmin,Tmax 0.941,0.970 0.928,0.970
Tmin' 0.927
Correction method= MULTI-SCAN
Data completeness= 0.975 Theta(max)= 25.020
R(reflections)= 0.0407( 3420) wR2(reflections)= 0.0927( 4073)
S = 1.035 Npar= 299

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 PLAT213_ALERT_2_A Atom C8 has ADP max/min Ratio ..... 5.20 prola PLAT213_ALERT_2_A Atom C9 has ADP max/min Ratio ..... 6.40 prola PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.28 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.52 Ratio
Alert level B PLAT213_ALERT_2_B Atom C10 has ADP max/min Ratio ..... 4.50 prola PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Ru1 -- C27 .. 11.03 su PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C9
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. unk CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT213_ALERT_2_C Atom C23 has ADP max/min Ratio ..... 3.60 prola PLAT213_ALERT_2_C Atom C24 has ADP max/min Ratio ..... 3.30 prola PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.53 PLAT373_ALERT_2_C Long C(sp)-C(sp) Bond C28 - C29 ... 1.39 Ang.
Alert level G PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 1
4 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 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 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

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