(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o843-o845 [ doi:10.1107/S1600536805006021 ]

2,2'-Diaminodibenzyl: a rare case of crystallographically non-compliant molecular symmetry

R. S. Narasegowda, S. M. Malathy Sony, S. Mondal, B. Nagaraj, H. S. Yathirajan, T. Narasimhamurthy, P. Charles, M. N. Ponnuswamy, M. Nethaji and R. S. Rathore

Online 4 March 2005

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.003 Å
R factor = 0.040
wR factor = 0.102
Data-to-parameter ratio = 9.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1A    ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2A    ...          ?       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11    ..  CG2     ..       2.92 Ang.  

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           27.43
           From the CIF: _reflns_number_total               1456
           Count of symmetry unique reflns         1530
           Completeness (_total/calc)             95.16%
           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
   0 ALERT level B = Potentially serious problem
   4 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
   2 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
   2 ALERT type 4 Improvement, methodology, query or suggestion