HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 14:46:02 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 01src294
Bond precision: C-C = 0.0190 A Wavelength=0.71073
Cell: a=12.677(3) b=16.058(3) c=16.085(3)
alpha=110.32(3) beta=93.16(3) gamma=96.36(3)
Calculated Reported
Volume 3036.3(13) 3036.2(10)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C66 H66 P4 Ru Si2 ?
Sum formula C66 H66 P4 Ru Si2 C66 H66 P4 Ru Si2
Mr 1140.32 1140.32
Dx,g cm-3 1.247 1.247
Z 2 2
Mu (mm-1) 0.441 0.441
F000 1188.0 1188.0
F000' 1186.93
h,k,lmax 16,20,20 16,20,20
Nref 13881 13576
Tmin,Tmax 0.959,0.978 0.917,0.978
Tmin' 0.916
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.98 Theta(max)= 27.46
R(reflections)= 0.0460( 9761) wR2(reflections)= 0.1216(13576)
S = 1.033 Npar= 665

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

Alert level A SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 1.959 Additional refinement cycles may be required. PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.00 Sigma PLAT080_ALERT_2_A Maximum Shift/Error ............................ 1.96 PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 10.00 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for Si1
Alert level B PLAT213_ALERT_2_B Atom C59 has ADP max/min Ratio ............. 4.50 prolat
Alert level C CELLV02_ALERT_1_C The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 2 Calculated cell volume su = 12.73 Cell volume su given = 10.00 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Si2 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 19 PLAT372_ALERT_2_C Short C(sp)-C(sp) Bond C60 - C61 ... 1.10 Ang. PLAT373_ALERT_2_C Long C(sp)-C(sp) Bond C54 - C55 ... 1.39 Ang. PLAT373_ALERT_2_C Long C(sp)-C(sp) Bond C61 - C62 ... 1.44 Ang.
6 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 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

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 12/04/2005; check.def file version of 22/03/2005
Datablock 01src294 - ellipsoid plot

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