checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008sjc0017
Bond precision: C-C = 0.0060 A Wavelength=0.71073
Cell: a=9.9136(3) b=12.5634(3) c=12.8377(3)
alpha=109.770(1) beta=111.154(1) gamma=101.671(1)
Temperature: 120 K
Calculated Reported
Volume 1303.93(6) 1303.93(6)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C24 H16 Cl2 N6 Pt, C2 H6 O S ?
Sum formula C26 H22 Cl2 N6 O Pt S C26 H20 CL2 N6 O PT S
Mr 732.55 730.53
Dx,g cm-3 1.866 1.861
Z 2 2
Mu (mm-1) 5.698 5.698
F000 712.0 708.0
F000' 709.73
h,k,lmax 12,16,16 12,16,16
Nref 5981 5957
Tmin,Tmax 0.718,0.752 0.503,0.764
Tmin' 0.446
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.996 Theta(max)= 27.500
R(reflections)= 0.0255( 5718) wR2(reflections)= 0.0653( 5957)
S = 1.068 Npar= 344

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

Alert level C SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05 Absolute value of the parameter shift to su ratio given 0.052 Additional refinement cycles may be required. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.99 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 30 Ang. PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 = 3
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C26 H20 Cl2 N6 O1 Pt1 S1 Atom count from the _atom_site data: C26 H22 Cl2 N6 O1 Pt1 S1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C26 H20 Cl2 N6 O Pt S TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 52.00 52.00 0.00 H 40.00 44.00 -4.00 Cl 4.00 4.00 0.00 N 12.00 12.00 0.00 O 2.00 2.00 0.00 Pt 2.00 2.00 0.00 S 2.00 2.00 0.00
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 6 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 0 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 29/04/2008; check.def file version of 22/04/2008
Datablock 2008sjc0017 - ellipsoid plot

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