(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1288-o1289 [ doi:10.1107/S1600536804015855 ]

2-tert-Butyl-4,6-dinitrophenol

D. E. Lynch and I. McClenaghan

Online 9 July 2004

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.003 Å
R factor = 0.056
wR factor = 0.165
Data-to-parameter ratio = 37.0

checkCIF/PLATON results

No syntax errors found



Alert level A
REFLT03_ALERT_3_A  Reflection count > 15% excess reflns - sys abs data present?
           From the CIF: _diffrn_reflns_theta_max           25.02
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               5912
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1986
           Completeness (_total/calc)            297.68%

Author Response: This Alert A is related to the fact that data belongs to non-merohedrally twinned crystal and in such a case this may result in more than one entry in the reflection file for a given set of h,k,l indices (e.g. data read into SHELXL with HKLF 5). As a result, more reflections may be used in the refinement than the apparent number of unique reflections.

PLAT021_ALERT_1_A Ratio Unique / Expected Reflections too High ...       2.98

Author Response: Related to the previous point. Indeed, refinement is done with redundant (i.e. not merged/unique) data set.

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.90

Author Response: I have mentioned this in the refinement section where some partially overlapped reflections are omitted


Alert level B
REFLT01_ALERT_1_B  The number of symmetry-independent reflections cannot
            exceed the total number of reflections measured
            Number of symmetry-independent reflections =   5912
            Total number of reflections                =   5908

Alert level C
PLAT030_ALERT_1_C _diffrn_reflns_number .LE. _reflns_number_total .         ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N61    -   C6      ..       6.29 su    

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

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