(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1989-o1991 [ doi:10.1107/S1600536805016855 ]

5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid (gemfibrozil)

B. Bruni, S. Coran, M. Di Vaira and V. Giannellini

Online 10 June 2005

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.004 Å
R factor = 0.058
wR factor = 0.188
Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      63.15 Deg.  

Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O3A    -   C8A     ..       9.84 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C10B   -   C11B    ..       7.80 su    

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.642
            Test value =      0.600
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5787
PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6].....      63.15 Deg.  
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.70 mm    
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.68       
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.64 e/A   3
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2A    -   C3A     ..       5.64 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C9B    -   C14B    ..       5.01 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O3A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C1A     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C1B     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         24       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C15 H22 O3                                                        

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion