(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2171 [ doi:10.1107/S1600536810029879 ]

(Z)-N-{3-[1-(4-Chlorophenyl)ethyl]thiazolidin-2-ylidene}cyanamide

H. Li, X. Zhang and L. Xu

Online 31 July 2010

Key indicators

Single-crystal X-ray study
T = 113 K
Mean (C-C) = 0.003 Å
R factor = 0.046
wR factor = 0.113
Data-to-parameter ratio = 19.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C10     
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?

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           27.87
           From the CIF: _reflns_number_total               3019
           Count of symmetry unique reflns         1783
           Completeness (_total/calc)            169.32%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1236
           Fraction of Friedel pairs measured     0.693
           Are heavy atom types Z>Si present        yes
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         19     
            C9  -N2  -C12 -N3     18.00  0.00   1.555   1.555   1.555   1.555  
PLAT791_ALERT_4_G Note: The Model has Chirality at C7     (Verify)          R      

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

   1 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
   0 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check