(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1461-o1463 [ doi:10.1107/S1600536803019202 ]

N,N-(2-benzothiazole)(2-pyridylmethyl)amine

Z.-F. Chen, Y.-Z. Tang, S.-M. Shi, X.-W. Wang, H. Liang and K.-B. Yu

Online 11 September 2003

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R factor = 0.031
wR factor = 0.070
Data-to-parameter ratio = 8.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?
PLAT322_ALERT_2_C Check Hybridisation of  S      in Main Residue .          ?     

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           26.99
           From the CIF: _reflns_number_total               1317
           Count of symmetry unique reflns         1316
           Completeness (_total/calc)            100.08%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         1
           Fraction of Friedel pairs measured     0.001
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 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
   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
   1 ALERT type 4 Improvement, methodology, query or suggestion