HTTP/1.1 200 OK Date: Fri, 15 Jun 2007 13:23:26 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2007src0719
Bond precision: C-C = 0.0018 A Wavelength=0.71073
Cell: a=9.3182(1) b=15.1558(2) c=18.9653(2)
alpha=90 beta=99.587(1) gamma=90
Calculated Reported
Volume 2640.96(5) 2640.96(5)
Space group P 21/n Monoclinic
Hall group -P 2yn ?
Moiety formula C24 H20 B, C8 H11 N2 O2 ?
Sum formula C32 H31 B N2 O2 C32 H31 B N2 O2
Mr 486.40 486.40
Dx,g cm-3 1.223 1.223
Z 4 4
Mu (mm-1) 0.075 0.075
F000 1032.0 1032.0
F000' 1032.40
h,k,lmax 12,19,24 12,19,24
Nref 6071 6042
Tmin,Tmax 0.982,0.985 0.956,0.985
Tmin' 0.956
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.995 Theta(max)= 27.500
R(reflections)= 0.0406( 5026) wR2(reflections)= 0.1008( 6042)
S = 1.031 Npar= 336

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

Alert level A SYMMG01_ALERT_1_A Unrecognised _symmetry_space_group_name_H-M International Tables space group number is not in the CIF From the CIF: _symmetry_space_group_name_H-M Monoclinic Int. Tables space group number for Monoclinic is 0 SYMMG02_ALERT_1_A Supplied _symmetry_space_group_name_H-M not recognised From the CIF: _symmetry_equiv_pos_as_xyz x, y, z -x+1/2, y+1/2, -z+1/2 -x, -y, -z x-1/2, -y-1/2, z-1/2 These symops generate the Hall space group symbol -p_2yn which is equivalent to the H-M space group symbol p_21/n PLAT129_ALERT_4_A Unusual Space group Specified .................. MONOCLI
Alert level B SYMMS01_ALERT_1_B The cell setting should be one of the following * triclinic * monoclinic * orthorhombic * tetragonal * rhombohedral * trigonal * hexagonal * cubic Cell setting given = P2(1)/N
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT120_ALERT_1_C Reported SPGR Monocli Inconsistent with Explicit P21/N PLAT432_ALERT_2_C Short Inter X...Y Contact C7 .. C29 .. 3.18 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C23 .. C23 .. 3.19 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C24 H20 B
3 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 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 23/04/2007; check.def file version of 23/04/2007
Datablock 2007src0719 - ellipsoid plot

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