(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o84-o85 [ doi:10.1107/S1600536803028083 ]

A new polymorph of 2-bromo-5-hydroxybenzaldehyde

M. R. Silva, J. A. Paixão, A. M. Beja, A. J. F. N. Sobral and A. M. d'A. Rocha Gonsalves

Online 12 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
R factor = 0.030
wR factor = 0.083
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.520     0.550
            Tmin and Tmax expected:      0.352     0.550
            RR =      1.475
            Please check that your absorption correction is appropriate.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97

Author Response: some electronic problems during data collection led to a few reflections measured with a ultra-fast scan. The measured intensities did not correspond to a reliable experimental value and were omitted from the reflection list. We believe that the number_of_reflections/parameters ratio is acceptable as it is.

PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.47       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.92       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       

   0 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

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