checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src1245
Bond precision: C-C = 0.0232 A Wavelength=0.71073
Cell: a=15.3937(10) b=15.3937(10) c=43.421(4)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 10289.3(13) 10289.2(13)
Space group P 43 21 2 P4(3)2(1)2
Hall group P 4nw 2abw ?
Moiety formula C36 H81 Dy N3 O12 P3 ?
Sum formula C36 H81 Dy N3 O12 P3 C36 H81 Dy N3 O12 P3
Mr 1003.45 1003.45
Dx,g cm-3 1.296 1.296
Z 8 8
Mu (mm-1) 1.597 1.597
F000 4200.0 4200.0
F000' 4202.51
h,k,lmax 18,18,51 18,18,51
Nref 5207[ 9065] 8880
Tmin,Tmax 0.294,0.826 0.327,0.831
Tmin' 0.228
Correction method= MULTI-SCAN
Data completeness= 1.71/0.98 Theta(max)= 25.000
R(reflections)= 0.0801( 6792) wR2(reflections)= 0.2577( 8880)
S = 1.048 Npar= 751

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

Alert level A PLAT432_ALERT_2_A Short Inter X...Y Contact C127 .. C135 .. 2.68 Ang.
Alert level B PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 23 PLAT432_ALERT_2_B Short Inter X...Y Contact C124 .. C35 .. 3.06 Ang.
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.258 PLAT084_ALERT_2_C High R2 Value .................................. 0.26 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P103 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C118 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P3 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C2 - C4 ... 1.42 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C10 - C12 ... 1.41 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 82.00 A**3 PLAT234_ALERT_4_C Large Hirshfeld Difference P103 -- C133 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C118 -- C120 .. 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 25.00 From the CIF: _reflns_number_total 8880 Count of symmetry unique reflns 5207 Completeness (_total/calc) 170.54% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3673 Fraction of Friedel pairs measured 0.705 Are heavy atom types Z>Si present yes PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.16 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 30.21 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 34.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 976 PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.90 mm PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 10 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 11 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 4 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 2009src1245 - ellipsoid plot

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