(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o729-o730 [ doi:10.1107/S160053680600170X ]

An asymmetric epoxidate: [3-(4-chlorophenyl)oxiran-2-yl](5-naphthyl)methanone

L.-P. Zhang, J. Lv, Y.-M. Wang and Y. Wu

Online 21 January 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.004 Å
R factor = 0.041
wR factor = 0.095
Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.642     1.000
            Tmin(prime) and Tmax expected:      0.947     0.959
            RR(prime) =      0.650
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.65       

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.96       
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2     

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           26.47
           From the CIF: _reflns_number_total               2822
           Count of symmetry unique reflns         1634
           Completeness (_total/calc)            172.71%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1188
           Fraction of Friedel pairs measured     0.727
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   2 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion