(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o497-o499 [ doi:10.1107/S1600536804004489 ]

Synchrotron study of a fully protonated tetraphenyl porphyrin

F. B. Larsen, F. G. Hansen and C. J. McKenzie

Online 6 March 2004

Key indicators

Single-crystal synchrotron study
T = 150 K
Mean (C-C) = 0.003 Å
R factor = 0.052
wR factor = 0.125
Data-to-parameter ratio = 20.0

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           29.40
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               5658
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         6233
           Completeness (_total/calc)             90.77%
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C24     
PLAT731_ALERT_1_C Bond    Calc     0.90(3), Rep   0.910(10) ......       3.00 su-Rat
              O1W  -H2W     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.90(3), Rep   0.910(10) ......       3.00 su-Rat
              O1W  -H2W     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.45(3), Rep   2.450(10) ......       3.00 su-Rat
              H1W  -CL2     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.28(3), Rep   2.280(10) ......       3.00 su-Rat
              H2W  -CL1     1.555   6.656                                       

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   1 ALERT type 4 Improvement, methodology, query or suggestion