(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2008). E64, o1603 [ doi:10.1107/S1600536808022496 ]

9,9-Dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluorene

E. Gagnon and D. Laliberté

Online 26 July 2008

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.039
wR factor = 0.105
Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.86

Author Response: Due to geometrical constraints of the instrument and the use of copper radiation, we obtain consistently a data completeness lower than 100% in dependence of the crystal system and the orientation of the mounted crystal, even with appropriate data collection routines. Typical values for data completeness range from 83-92% for triclinic, 85-97% for monoclinic and 85-98% for all other crystal systems.


Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           68.40
           From the CIF: _diffrn_reflns_theta_full          68.40
           From the CIF: _reflns_number_total               6210
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         7234
           Completeness (_total/calc)             85.84%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.86      
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.57 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.04 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C45    --  C54     ..      16.31 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C45    --  C55     ..      14.03 su   

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.840     0.975
            Tmin(prime) and Tmax expected:      0.942     0.975
            RR(prime) =      0.891
            Please check that your absorption correction is appropriate.
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C44    --  C54     ..       5.91 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O4     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C42     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C45     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C52     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      10.00 Perc.
PLAT061_ALERT_4_C Tmax/Tmin Range Test RR' too Large .............       0.88      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         66      

   1 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 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