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 = 0.0057 A Wavelength=0.71069
Cell: a=12.3174(18) b=12.9617(9) c=14.791(3)
alpha=90 beta=107.619(15) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2250.7(6) 2250.7(6)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C20 H22 Cl2 Fe Pd S4 ?
Sum formula C20 H22 Cl2 Fe Pd S4 C20 H22 Cl2 Fe Pd S4
Mr 623.81 623.77
Dx,g cm-3 1.841 1.841
Z 4 4
Mu (mm-1) 2.058 1.980
F000 1248.0 1248.0
F000' 1248.78
h,k,lmax 14,15,17 14,15,17
Nref 3926 3436
Tmin,Tmax 0.616,0.673
Tmin' 0.604
Correction method= Not given
Data completeness= 0.875 Theta(max)= 24.910
R(reflections)= 0.0330( 3037) wR2(reflections)= 0.0814( 3436)
S = 1.013 Npar= 275

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.88 PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 8.29 Ratio
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 24.91 From the CIF: _diffrn_reflns_theta_full 24.91 From the CIF: _reflns_number_total 3436 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3926 Completeness (_total/calc) 87.52% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.88
Alert level C ABSMU01_ALERT_1_C The ratio of given/expected absorption coefficient lies outside the range 0.99 <> 1.01 Calculated value of mu = 2.058 Value of mu given = 1.980 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. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.27 PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Pd -- S1 .. 5.66 su PLAT245_ALERT_2_C U(iso) H8 Smaller than U(eq) C8 by ... 0.01 AngSq PLAT245_ALERT_2_C U(iso) H9 Smaller than U(eq) C9 by ... 0.01 AngSq PLAT051_ALERT_1_C Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 3.92 Perc. PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ?
2 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 0 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

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry