(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2008-o2011 [ doi:10.1107/S1600536805017149 ]

Brucinium 2-carboxy-6-nitrophthalate dihydrate: the 1:1 proton-transfer compound of brucine with 3-nitrophthalic acid

G. Smith, U. D. Wermuth, D. J. Young and P. C. Healy

Online 10 June 2005

Key indicators

Single-crystal X-ray study
T = 297 K
Mean (C-C) = 0.006 Å
R factor = 0.065
wR factor = 0.179
Data-to-parameter ratio = 9.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C23     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.35       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O11P   -   H11P   ...       1.01 Ang.  
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O1W    -   H12W   ...       1.01 Ang.  

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.73
           From the CIF: _reflns_number_total               3974
           Count of symmetry unique reflns         3974
           Completeness (_total/calc)            100.00%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion