(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o2247 [ doi:10.1107/S1600536808035186 ]

N-(3-Methylphenyl)benzamide

B. T. Gowda, S. Foro, B. P. Sowmya and H. Fuess

Online 31 October 2008

Key indicators

Single-crystal X-ray study
T = 299 K
Mean (C-C) = 0.009 Å
Disorder in main residue
R factor = 0.044
wR factor = 0.129
Data-to-parameter ratio = 6.4

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   299.000
            Value of melting point given =     0.000
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =      13.59
            Cell volume su given      =      10.00
PLAT057_ALERT_3_C Correction for Absorption Required   RT(exp) ...       1.12      
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       6.38      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.95 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.65 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.60 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.18 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3     --  C4      ..       5.51 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C19    --  C20     ..       6.55 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C19     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C17     
PLAT245_ALERT_2_C U(iso) H31A    Smaller than U(eq) C42B    by ...       0.02 AngSq
PLAT301_ALERT_3_C Main Residue  Disorder .........................      10.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C1     --  C6      ..       0.12  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C2     --  C3      ..       0.12  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C5     --  C6      ..       0.10  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C17    --  C18     ..       0.15  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C23    --  C24     ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C43    --  C44     ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C45    --  C46     ..       0.16  Ang.
PLAT736_ALERT_1_C H...A   Calc     2.05(7), Rep     2.04(3) ......       2.33 su-Ra
              H4N  -O3      1.555   1.454                                      

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           67.00
           From the CIF: _reflns_number_total               4168
           Count of symmetry unique reflns         4281
           Completeness (_total/calc)             97.36%
           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 .......        110      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  23 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   3 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
   6 ALERT type 3 Indicator that the structure quality may be low
   8 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check