(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o4021 [ doi:10.1107/S1600536807042845 ]

Chlorothiazide formic acid solvate (1/2)

A. Johnston, A. J. Florence and A. R. Kennedy

Key indicators

Single-crystal X-ray study
T = 123 K
Mean (C-C) = 0.006 Å
R factor = 0.052
wR factor = 0.114
Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93

Author Response: Intermitant fault with DX drive (sample to detector distance) led to one shell of data being unsuitable for inclusion in final refinement. Considering the decent quality of the final model and a reflections to parameters ratio > 10:1, we concluded that a repeat data collection was not required.


Alert level B
PLAT355_ALERT_3_B Long    O-H Bond (0.82A)   O8     -   H2H    ...       1.10 Ang. 

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           26.00
           From the CIF: _diffrn_reflns_theta_full          26.00
           From the CIF: _reflns_number_total               2650
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2845
           Completeness (_total/calc)             93.15%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93      
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N3     -   H3N    ...       0.76 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O4     ..  C1      ..       3.00 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C H2 O2                                                          

   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   7 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
   6 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check