(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o825-o827 [ doi:10.1107/S1600536806002820 ]

Inclusion of acetone by 9-(1-naphthyl)-9H-xanthen-9-ol

A. Jacobs, L. R. Nassimbeni and J. H. Taljaard

Online 27 January 2006

Key indicators

Single-crystal X-ray study
T = 113 K
Mean (C-C) = 0.005 Å
R factor = 0.049
wR factor = 0.124
Data-to-parameter ratio = 7.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         86 PerFit

Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.18       
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          1       
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C2GA     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         16       
PLAT737_ALERT_1_C D...A   Calc    2.730(4), Rep  2.7300(10) ......       4.00 su-Rat
              O2   -O1G     1.555   1.555                                       
PLAT737_ALERT_1_C D...A   Calc    2.859(4), Rep  2.8570(10) ......       4.00 su-Rat
              O2A  -O1#     1.555   1.555                                       

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           25.30
           From the CIF: _reflns_number_total               3789
           Count of symmetry unique reflns         3798
           Completeness (_total/calc)             99.76%
           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

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

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