(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o289-o290 [ doi:10.1107/S160053680400159X ]

4'-(Dimethylamino)-4-nitroazobenzene

H. Adams, R. W. K. Allen, J. Chin, B. O'Sullivan, P. Styring and L. R. Sutton

Online 30 January 2004

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (Please check) = 0.000 Å
R factor = 0.071
wR factor = 0.204
Data-to-parameter ratio = 9.9

checkCIF/PLATON results

No syntax errors found



Alert level A
ATOM007_ALERT_1_A  _atom_site_aniso_label is missing
            Unique label identifying the atom site.
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ..... =         20       

Alert level B
PLAT210_ALERT_3_B No Anisotropic ADP's Found in CIF ..............          ?
PLAT301_ALERT_3_B Main Residue  Disorder .........................      50.00 Perc. 

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....         24       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6       

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           27.45
           From the CIF: _reflns_number_total               1507
           Count of symmetry unique reflns         1540
           Completeness (_total/calc)             97.86%
           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

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

   2 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
   3 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion