(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1493-o1495 [ doi:10.1107/S1600536803019792 ]

2,6-Bis(butylamino)-4,8-dihydroxy-1,5-naphthalenedione

J. Mizuguchi and H. Shiozaki

Online 18 September 2003

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.003 Å
R factor = 0.047
wR factor = 0.117
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.91       

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           68.19
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               1429
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1584
           Completeness (_total/calc)             90.21%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.90       
PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Expl ....       P -1       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.38 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C4     -   C5       =       5.84 su    
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O2     -   H1       =       1.06 Ang.  

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   0 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
   4 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion