checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src1086
Bond precision: C-C = 0.0164 A Wavelength=0.71073
Cell: a=15.2470(5) b=15.2470(5) c=43.4821(18)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 10108.3(6) 10108.3(6)
Space group P 41 21 2 P4(1)2(1)2
Hall group P 4abw 2nw ?
Moiety formula C36 H81 N3 O12 P3 Sm ?
Sum formula C36 H81 N3 O12 P3 Sm C36 H81 N3 O12 P3 Sm
Mr 991.31 991.30
Dx,g cm-3 1.303 1.303
Z 8 8
Mu (mm-1) 1.309 1.309
F000 4168.0 4168.0
F000' 4170.71
h,k,lmax 19,19,56 18,19,56
Nref 6585[ 11579] 11524
Tmin,Tmax 0.815,0.877 0.818,0.880
Tmin' 0.811
Correction method= MULTI-SCAN
Data completeness= 1.75/1.00 Theta(max)= 27.480
R(reflections)= 0.0823( 7298) wR2(reflections)= 0.1777( 11524)
S = 1.048 Npar= 745

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

Alert level A PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for P102 PLAT432_ALERT_2_A Short Inter X...Y Contact C119 .. C124 .. 2.55 Ang.
Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.01 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for P2 PLAT413_ALERT_2_B Short Inter XH3 .. XHn H8B .. H35C .. 2.01 Ang. PLAT234_ALERT_4_B Large Hirshfeld Difference P2 -- C21 .. 0.28 Ang.
Alert level C PLAT213_ALERT_2_C Atom C123 has ADP max/min Ratio ..... 3.30 prola PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.44 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C126 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C134 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C34 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 16 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C10 - C12 ... 1.42 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C24 .. C31 .. 3.14 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 36.00 A**3 PLAT234_ALERT_4_C Large Hirshfeld Difference P2 -- O2 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference P2 -- C17 .. 0.22 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C9 -- C10 .. 0.20 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C18 -- C19 .. 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C134 -- C135 .. 0.22 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 11524 Count of symmetry unique reflns 6585 Completeness (_total/calc) 175.00% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 4939 Fraction of Friedel pairs measured 0.750 Are heavy atom types Z>Si present yes PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 69.47 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 34.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 970 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
2 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 16 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 15 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 7 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 2009src1086 - ellipsoid plot

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