checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0268
Bond precision: C-C = 0.0083 A Wavelength=0.71073
Cell: a=9.48390(1) b=11.0427(2) c=26.0770(4)
alpha=90 beta=95.022(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2720.51(6) 2720.50(7)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C29 H24 N O2 P Pd S, 0.5(C6 H14) ?
Sum formula C32 H31 N O2 P Pd S C32 H31 N O2 P Pd S
Mr 631.02 631.01
Dx,g cm-3 1.541 1.541
Z 4 4
Mu (mm-1) 0.849 0.849
F000 1292.0 1292.0
F000' 1289.32
h,k,lmax 12,14,33 12,14,33
Nref 6240 5891
Tmin,Tmax 0.832,0.975 0.829,0.975
Tmin' 0.823
Correction method= MULTI-SCAN
Data completeness= 0.944 Theta(max)= 27.470
R(reflections)= 0.0585( 5109) wR2(reflections)= 0.1427( 5891)
S = 1.041 Npar= 321

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

Alert level B PLAT411_ALERT_2_B Short Inter H...H Contact H20 .. H42A .. 1.96 Ang.
Alert level C PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.94 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C42 - C43 ... 1.43 Ang. PLAT363_ALERT_2_C Long C(sp3)-C(sp2) Bond C13 - C14 ... 1.64 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H41C .. H41C .. 2.10 Ang. PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 1 Ang. PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT221_ALERT_4_C Large Solvent/Anion C Ueq(max)/Ueq(min) ... 3.14 Ratio PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.92 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C42 PLAT731_ALERT_1_C Bond Calc 1.561(17), Rep 1.561(5) ...... 3.40 su-Ra C41 -C42 1.555 1.555
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT unusually Large. 24.33 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 14 PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 25/02/2009; check.def file version of 25/02/2009
Datablock 2009src0268 - ellipsoid plot

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