(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1303 [ doi:10.1107/S1600536808017972 ]

7-Bromo-4b-methyl-7,8-dihydro-4bH-9-thia-8a-azafluorene 9,9-dioxide

J. C. Gallucci, R. D. Dura and L. A. Paquette

Online 19 June 2008

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.045
wR factor = 0.116
Data-to-parameter ratio = 9.7

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           24.96
           From the CIF: _diffrn_reflns_theta_full          24.96
           From the CIF: _reflns_number_total               2835
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2227
           Completeness (_total/calc)            127.30%

Author Response: This is a result of creating an HKLF 5 format data set to account for the non-merohedral twinning.

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.68

Author Response: This is a result of treating the data set for non-merohedral twinning, as some reflections were removed from the data set based on overlap criteria. Prior to creating the HKLF 5 data set, the data completeness was 100%.


Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR) is > 1.50
            Tmin and Tmax reported:      0.650     0.873
            Tmin and Tmax expected:      0.345     0.873
            RR =      1.885
            Please check that your absorption correction is appropriate.
PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ...       1.27      
PLAT060_ALERT_4_B Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.88      

Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5937
            Proportion of unique data used    0.5323
            Ratio reflections to parameters   9.6731
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.67      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.15      
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 =          3      

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT793_ALERT_4_G Check the Absolute Configuration of C4B    .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C7     .....          R      

   2 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   4 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
   6 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check