(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o172 [ doi:10.1107/S160053681105344X ]

Ethyl 4,4''-difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-carboxylate

H.-K. Fun, T. S. Chia, S. Samshuddin, B. Narayana and B. K. Sarojini

Online 21 December 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.057
wR factor = 0.171
Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.4 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        4.1 Ratio
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         18      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         14      

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           30.02
           From the CIF: _reflns_number_total               3036
           Count of symmetry unique reflns         3068
           Completeness (_total/calc)             98.96%
           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
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for        O3X     
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         11 Perc.
PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found          ?

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   5 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   1 ALERT type 5 Informative message, check