checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src1089
Bond precision: C-C = 0.0134 A Wavelength=0.71073
Cell: a=14.3658(7) b=14.5103(7) c=23.9483(8)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 4992.1(4) 4992.1(4)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab ?
Moiety formula C36 H81 Ce N3 O12 P3 ?
Sum formula C36 H81 Ce N3 O12 P3 C36 H81 Ce N3 O12 P3
Mr 981.07 981.07
Dx,g cm-3 1.305 1.305
Z 4 4
Mu (mm-1) 1.061 1.061
F000 2068.0 2068.0
F000' 2069.02
h,k,lmax 18,18,31 18,18,31
Nref 6299[ 11443] 11396
Tmin,Tmax 0.826,0.928 0.832,0.929
Tmin' 0.826
Correction method= MULTI-SCAN
Data completeness= 1.81/1.00 Theta(max)= 27.480
R(reflections)= 0.0830( 9563) wR2(reflections)= 0.1528( 11396)
S = 1.197 Npar= 641

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

Alert level A PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.33 Ratio
Alert level B PLAT213_ALERT_2_B Atom C232 has ADP max/min Ratio ..... 4.40 oblat PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.28 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for P203 PLAT413_ALERT_2_B Short Inter XH3 .. XHn H22C .. H24B .. 1.94 Ang.
Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P3 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 13 PLAT234_ALERT_4_C Large Hirshfeld Difference P203 -- C225 .. 0.20 Ang.
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 27.48 From the CIF: _reflns_number_total 11396 Count of symmetry unique reflns 6299 Completeness (_total/calc) 180.92% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 5097 Fraction of Friedel pairs measured 0.809 Are heavy atom types Z>Si present yes PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 27.71 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 20.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 504 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
1 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 5 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 4 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 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 2009src1089 - ellipsoid plot

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