checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2007src1354
Bond precision: C-C = 0.0030 A Wavelength=0.71073
Cell: a=9.7683(2) b=13.0654(2) c=16.8119(4)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 2145.65(7) 2145.65(7)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab ?
Moiety formula C22 H25 N2 O, Cl O4 ?
Sum formula C22 H25 Cl N2 O5 C22 H25 Cl N2 O5
Mr 432.89 432.89
Dx,g cm-3 1.340 1.340
Z 4 4
Mu (mm-1) 0.214 0.214
F000 912.0 912.0
F000' 913.02
h,k,lmax 12,16,21 12,16,21
Nref 2790[ 4930] 4898
Tmin,Tmax 0.938,0.958 0.929,0.958
Tmin' 0.928
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 1.76[0.99] Theta(max)= 27.490
R(reflections)= 0.0418( 4406) wR2(reflections)= 0.1051( 4898)
S = 1.038 Npar= 293

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

Alert level A PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level C PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.47 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.49 From the CIF: _reflns_number_total 4898 Count of symmetry unique reflns 2790 Completeness (_total/calc) 175.56% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2108 Fraction of Friedel pairs measured 0.756 Are heavy atom types Z>Si present yes PLAT302_ALERT_4_G Anion/Solvent Disorder ......................... 29.00 Perc. PLAT791_ALERT_4_G Confirm the Absolute Configuration of C15 ... S
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 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 1 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 4 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 2007src1354 - ellipsoid plot

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