checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0043 A Wavelength=0.71069
Cell: a=10.127(2) b=12.575(2) c=17.633(2)
alpha=90 beta=90.223(7) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2245.5(6) 2245.5(6)
Space group P 21/n P2(1)/n
Hall group -P 2yn -P 2yn
Moiety formula C42 H68 B2 N12 Ni ?
Sum formula C42 H68 B2 N12 Ni C42 H68 B2 N12 Ni
Mr 821.39 821.39
Dx,g cm-3 1.215 1.215
Z 2 2
Mu (mm-1) 0.476 0.476
F000 884.0 884.0
F000' 884.88
h,k,lmax 12,14,20 11,14,20
Nref 3927 3323
Tmin,Tmax 0.931,0.944
Tmin' 0.931
Correction method= Not given
Data completeness= 0.846 Theta(max)= 24.950
R(reflections)= 0.0435( 2143) wR2(reflections)= 0.0897( 3323)
S = 0.921 Npar= 263

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

Alert level A REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 24.95 From the CIF: _diffrn_reflns_theta_full 24.95 From the CIF: _reflns_number_total 3323 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3927 Completeness (_total/calc) 84.62% RINTA01_ALERT_3_A The value of Rint is greater than 0.25 Rint given 0.623 PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.85 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.85 PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio PLAT413_ALERT_2_A Short Inter XH3 .. XHn H11A .. H11A .. 1.88 Ang.
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. unk CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. PLAT230_ALERT_2_C Hirshfeld Test Diff for C2 -- C6 .. 5.02 su PLAT245_ALERT_2_C U(iso) H1 Smaller than U(eq) B by ... 0.02 AngSq PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 200 Ang. PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ?
Alert level G PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n
6 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 1 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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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