(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o225-o227 [ doi:10.1107/S1600536804000753 ]

2-Chloroethyl ethyl sulfide: a mustard gas analogue

A. Zawadski and S. Parsons

Online 17 January 2004

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.003 Å
R factor = 0.024
wR factor = 0.064
Data-to-parameter ratio = 25.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT063_ALERT_3_B Crystal Probably too Large for Beam Size .......       1.00 mm    

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.352     0.790
            Tmin' and Tmax expected:      0.455     0.791
            RR' =      0.774
            Please check that your absorption correction is appropriate.
CRYSR01_ALERT_1_C  _exptl_crystal_size_rad not in the CIF when expected.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.77       

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           28.26
           From the CIF: _reflns_number_total               1441
           Count of symmetry unique reflns          894
           Completeness (_total/calc)            161.19%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       547
           Fraction of Friedel pairs measured     0.612
           Are heavy atom types Z>Si present          yes

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   1 ALERT type 4 Improvement, methodology, query or suggestion