checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src1087
Bond precision: C-C = 0.0157 A Wavelength=0.71073
Cell: a=14.3298(5) b=14.4760(5) c=23.9774(9)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 4973.8(3) 4973.8(3)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab ?
Moiety formula C36 H81 N3 Nd O12 P3 ?
Sum formula C36 H81 N3 Nd O12 P3 C36 H81 N3 Nd O12 P3
Mr 985.19 985.19
Dx,g cm-3 1.316 1.316
Z 4 4
Mu (mm-1) 1.194 1.194
F000 2076.0 2076.0
F000' 2077.24
h,k,lmax 18,18,31 18,18,31
Nref 6283[ 11413] 11004
Tmin,Tmax 0.830,0.909 0.747,0.910
Tmin' 0.733
Correction method= MULTI-SCAN
Data completeness= 1.75/0.96 Theta(max)= 27.480
R(reflections)= 0.0789( 10845) wR2(reflections)= 0.1839( 11004)
S = 1.100 Npar= 624

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

Alert level B PLAT213_ALERT_2_B Atom O1 has ADP max/min Ratio ..... 4.80 prola
Alert level C PLAT213_ALERT_2_C Atom C227 has ADP max/min Ratio ..... 3.10 prola PLAT213_ALERT_2_C Atom C26 has ADP max/min Ratio ..... 3.40 prola PLAT213_ALERT_2_C Atom C28 has ADP max/min Ratio ..... 3.50 prola PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.15 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.00 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Nd1 -- O1 .. 5.87 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O22 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 .. 16 PLAT234_ALERT_4_C Large Hirshfeld Difference P203 -- C225 .. 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 11004 Count of symmetry unique reflns 6283 Completeness (_total/calc) 175.14% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 4721 Fraction of Friedel pairs measured 0.751 Are heavy atom types Z>Si present yes PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 71.07 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 20.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 378 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 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 9 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 2009src1087 - ellipsoid plot

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