checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s93
Bond precision: C-C = 0.0117 A Wavelength=0.71073
Cell: a=14.174(2) b=14.715(2) c=11.8000(13)
alpha=90 beta=102.312(4) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2404.5(5) 2404.5(6)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C58 H48 P2 Pd S2 C58 H48 P2 Pd S2
Sum formula C58 H48 P2 Pd S2 C58 H48 P2 Pd S2
Mr 977.44 977.42
Dx,g cm-3 1.350 1.350
Z 2 2
Mu (mm-1) 0.577 0.577
F000 1008.0 1008.0
F000' 1007.20
h,k,lmax 18,19,15 18,16,15
Nref 5526 4705
Tmin,Tmax 0.959,0.994 0.945,0.994
Tmin' 0.944
Correction method= MULTI-SCAN
Data completeness= 0.851 Theta(max)= 27.480
R(reflections)= 0.1011( 3015) wR2(reflections)= 0.1844( 4705)
S = 1.107 Npar= 287

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 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.85
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _diffrn_reflns_theta_full 27.48 From the CIF: _reflns_number_total 4705 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5526 Completeness (_total/calc) 85.14% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.85
Alert level C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.101 RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.177 PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.18 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 12 PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 43.00 A**3 PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.80 Sigma PLAT951_ALERT_1_C Reported and Calculated Kmax Values Differ by .. 3
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 4705 From the CIF: _diffrn_reflns_limit_ max hkl 18. 16. 15. From the CIF: _diffrn_reflns_limit_ min hkl -18. -14. -15. TEST1: Expected hkl limits for theta max Calculated maximum hkl 18. 19. 15. Calculated minimum hkl -18. -19. -15. PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 11.54 PLAT793_ALERT_4_G The Model has Chirality at C2 (Verify) .... S
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 7 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 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 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 s93 - ellipsoid plot

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