checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2007src0218
Bond precision: O- B = 0.0056 A Wavelength=0.71073
Cell: a=14.7118(3) b=11.4599(3) c=9.8194(3)
alpha=90 beta=103.911(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1606.95(7) 1606.95(7)
Space group C 2 C2
Hall group C 2y ?
Moiety formula C7 H16 N O, B5 H4 O10 ?
Sum formula C7 H20 B5 N O11 C7 H20 B5 N O11
Mr 348.29 348.29
Dx,g cm-3 1.440 1.440
Z 4 4
Mu (mm-1) 0.125 0.125
F000 728.0 728.0
F000' 728.51
h,k,lmax 19,14,12 19,14,12
Nref 1938[ 3691] 1932
Tmin,Tmax 0.947,0.980 0.929,0.980
Tmin' 0.928
Correction method= MULTI-SCAN
Data completeness= 1.00/0.52 Theta(max)= 27.480
R(reflections)= 0.0599( 1589) wR2(reflections)= 0.1702( 1932)
S = 1.077 Npar= 473

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 O49 .. C48 .. 2.63 Ang.
Alert level B PLAT089_ALERT_3_B Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 4.08
Alert level C PLAT213_ALERT_2_C Atom O10 has ADP max/min Ratio ..... 3.70 prola PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.27 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.72 PLAT432_ALERT_2_C Short Inter X...Y Contact C13 .. C13 .. 3.16 Ang. PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 30 Ang. PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.62 Ratio PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.46 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C28 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of N31 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C48 PLAT722_ALERT_1_C Angle Calc 109.00, Rep 107.90 Dev... 1.10 Deg. C32 -C33 -H33A 1.555 1.555 1.555
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 1932 Count of symmetry unique reflns 1938 Completeness (_total/calc) 99.69% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1371 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 25.00 Perc. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 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 2007src0218 - ellipsoid plot

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