checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src1247
Bond precision: C-C = 0.0134 A Wavelength=0.71073
Cell: a=15.2959(6) b=15.2959(6) c=43.217(2)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 10111.3(7) 10111.3(7)
Space group P 41 21 2 P4(1)2(1)2
Hall group P 4abw 2nw ?
Moiety formula C36 H81 Ho N3 O12 P3 ?
Sum formula C36 H81 Ho N3 O12 P3 C36 H81 Ho N3 O12 P3
Mr 1005.88 1005.88
Dx,g cm-3 1.321 1.322
Z 8 8
Mu (mm-1) 1.712 1.712
F000 4208.0 4208.0
F000' 4210.27
h,k,lmax 19,19,56 19,19,56
Nref 6595[ 11596] 11537
Tmin,Tmax 0.742,0.814 0.705,0.821
Tmin' 0.679
Correction method= MULTI-SCAN
Data completeness= 1.75/0.99 Theta(max)= 27.480
R(reflections)= 0.0588( 8662) wR2(reflections)= 0.1538( 11537)
S = 1.048 Npar= 751

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 PLAT432_ALERT_2_A Short Inter X...Y Contact C128 .. C128 .. 2.86 Ang. PLAT432_ALERT_2_A Short Inter X...Y Contact C131 .. C136 .. 2.66 Ang.
Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.47 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C22 PLAT413_ALERT_2_B Short Inter XH3 .. XHn H3C .. H24C .. 1.99 Ang. PLAT413_ALERT_2_B Short Inter XH3 .. XHn H6 .. H24B .. 2.04 Ang.
Alert level C PLAT213_ALERT_2_C Atom C120 has ADP max/min Ratio ..... 3.10 prola PLAT213_ALERT_2_C Atom C128 has ADP max/min Ratio ..... 3.50 oblat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.46 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 C25 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C30 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C34 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C114 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C122 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P103 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 13 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C10 - C12 ... 1.37 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H2 .. H24B .. 2.11 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C3 .. C24 .. 3.13 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 82.00 A**3 PLAT234_ALERT_4_C Large Hirshfeld Difference P3 -- C33 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C2 -- C3 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C10 -- C11 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C10 -- C12 .. 0.20 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C26 -- C28 .. 0.23 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C122 -- C124 .. 0.19 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 11537 Count of symmetry unique reflns 6595 Completeness (_total/calc) 174.94% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 4942 Fraction of Friedel pairs measured 0.749 Are heavy atom types Z>Si present yes PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 17.52 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 34.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 946 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 21 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 20 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 2009src1247 - ellipsoid plot

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