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 = 0.0122 A Wavelength=0.71073
Cell: a=19.403(2) b=8.9915(11) c=17.855(2)
alpha=90 beta=93.313(4) gamma=90
Temperature: 120 K
Calculated Reported
Volume 3109.8(6) 3109.8(7)
Space group C 2 C2
Hall group C 2y C 2y
Moiety formula C32 H40 N2 O8 ?
Sum formula C32 H40 N2 O8 C32 H40 N2 O8
Mr 580.66 580.66
Dx,g cm-3 1.240 1.240
Z 4 4
Mu (mm-1) 0.089 0.089
F000 1240.0 1240.0
F000' 1240.64
h,k,lmax 22,10,21 22,10,21
Nref 2942[ 5497] 4596
Tmin,Tmax 0.983,0.989 0.975,0.989
Tmin' 0.975
Correction method= MULTI-SCAN
Data completeness= 1.56/0.84 Theta(max)= 25.020
R(reflections)= 0.0942( 2499) wR2(reflections)= 0.2782( 4596)
S = 0.980 Npar= 384

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

Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.94 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 12
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.278 RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.162 PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.16 PLAT084_ALERT_2_C High R2 Value .................................. 0.28 PLAT213_ALERT_2_C Atom C20 has ADP max/min Ratio ..... 3.70 oblat PLAT230_ALERT_2_C Hirshfeld Test Diff for C10 -- C11 .. 6.14 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C10 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.44 PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... ! PLAT234_ALERT_4_C Large Hirshfeld Difference O2 -- C20 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O8 -- C31 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C9 -- C10 .. 0.17 Ang.
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _reflns_number_total 4596 Count of symmetry unique reflns 2942 Completeness (_total/calc) 156.22% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1654 Fraction of Friedel pairs measured 0.562 Are heavy atom types Z>Si present no PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.15 PLAT791_ALERT_4_G The Model has Chirality at C2 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C3 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C4 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C5 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C6 (Verify) .... R
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 10 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

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