checkCIF/PLATON report (basic structural check)

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Datablock: s80
Bond precision: C-C = 0.0070 A Wavelength=0.71069
Cell: a=12.031(1) b=12.110(2) c=13.980(3)
alpha=90.51(1) beta=110.79(2) gamma=91.04(1)
Temperature: 293 K
Calculated Reported
Volume 1903.6(6) 1903.6(5)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C10 H16 N, C H14 B12 ?
Sum formula C11 H30 B12 N C11 H30 B12 N
Mr 306.08 306.08
Dx,g cm-3 1.068 1.068
Z 4 4
Mu (mm-1) 0.051 0.051
F000 652.0 652.0
F000' 652.10
h,k,lmax 14,14,16 14,14,16
Nref 6652 4610
Tmin,Tmax 0.990,0.990
Tmin' 0.990
Correction method= Not given
Data completeness= 0.693 Theta(max)= 24.920
R(reflections)= 0.1185( 1966) wR2(reflections)= 0.3484( 4610)
S = 0.939 Npar= 415

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 24.92 From the CIF: _diffrn_reflns_theta_full 24.92 From the CIF: _reflns_number_total 4610 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 6652 Completeness (_total/calc) 69.30% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.69 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.69 PLAT413_ALERT_2_A Short Inter XH3 .. XHn H7B .. H51B .. 1.77 Ang.
Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 0.778 Test value = 0.700 PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 0.78 eA-3 PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.67 Ratio PLAT230_ALERT_2_B Hirshfeld Test Diff for C51 -- B7 .. 11.38 su PLAT413_ALERT_2_B Short Inter XH3 .. XHn H17A .. H50A .. 2.00 Ang. PLAT413_ALERT_2_B Short Inter XH3 .. XHn H20C .. H50B .. 1.99 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. DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.119 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.348 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 43 Perc. PLAT082_ALERT_2_C High R1 Value .................................. 0.12 PLAT084_ALERT_2_C High R2 Value .................................. 0.35 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.40 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.14 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C50 -- B19 .. 6.11 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C14 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for B19 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for B7 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7 PLAT413_ALERT_2_C Short Inter XH3 .. XHn H20A .. H50B .. 2.14 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 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.13 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
4 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 21 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 17 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 0 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 s80 - ellipsoid plot

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