checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 2009src0345pbca
Bond precision: C-C = 0.0177 A Wavelength=0.71073
Cell: a=6.8700(3) b=23.3867(14) c=24.3510(15)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 3912.4(4) 3912.4(4)
Space group P b c a Pbca
Hall group -P 2ac 2ab ?
Moiety formula C15 H17 N4 O6 Si, Cl, O ?
Sum formula C15 H17 Cl N4 O7 Si C15 H19 CL N4 O7 SI
Mr 428.87 430.88
Dx,g cm-3 1.456 1.463
Z 8 8
Mu (mm-1) 0.302 0.302
F000 1776.0 1792.0
F000' 1778.70
h,k,lmax 8,27,28 8,27,28
Nref 3433 3395
Tmin,Tmax 0.957,0.985 0.950,0.985
Tmin' 0.950
Correction method= MULTI-SCAN
Data completeness= 0.989 Theta(max)= 25.000
R(reflections)= 0.1744( 2812) wR2(reflections)= 0.3534( 3395)
S = 1.271 Npar= 256

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

Alert level A PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W
Alert level B RFACG01_ALERT_3_B The value of the R factor is > 0.15 R factor given 0.174 RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.353 PLAT082_ALERT_2_B High R1 Value .................................. 0.17 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 18
Alert level C PLAT084_ALERT_2_C High R2 Value .................................. 0.35 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.45 PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.12 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.15 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT234_ALERT_4_C Large Hirshfeld Difference N25 -- C25 .. 0.20 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C3 -- C4 .. 0.16 Ang.
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:C15 H19 Cl1 N4 O7 Si1 Atom count from the _atom_site data: C15 H17 Cl1 N4 O7 Si1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_sum C15 H19 Cl N4 O7 Si TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 120.00 120.00 0.00 H 152.00 136.00 16.00 Cl 8.00 8.00 0.00 N 32.00 32.00 0.00 O 56.00 56.00 0.00 Si 8.00 8.00 0.00 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT unusually Large. 71.96 PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ?
1 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 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 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 09/04/2009; check.def file version of 08/04/2009
Datablock 2009src0345pbca - ellipsoid plot

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