(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1553-o1555 [ doi:10.1107/S1600536806010026 ]

2,3-Dimethoxy-10-oxostrychnidinium 3-carboxybenzoate trihydrate: the 1:1 proton-transfer compound of brucine with isophthalic acid

G. Smith, U. D. Wermuth, D. J. Young and J. M. White

Online 25 March 2006

Key indicators

Single-crystal X-ray study
T = 130 K
Mean (C-C) = 0.004 Å
Disorder in solvent or counterion
R factor = 0.054
wR factor = 0.095
Data-to-parameter ratio = 9.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H11W   ..  H321    ..       2.06 Ang.  
PLAT417_ALERT_2_B Short Inter D-H..H-D       H22W   ..  H32W    ..       2.03 Ang.  
PLAT417_ALERT_2_B Short Inter D-H..H-D       H22W   ..  H34W    ..       2.09 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  C211   ..  C211    ..       3.09 Ang.  

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.68 Ratio 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc. 
PLAT415_ALERT_2_C Short Inter D-H..H-X       H20B   ..  H22W    ..       2.12 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       

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           27.48
           From the CIF: _reflns_number_total               3815
           Count of symmetry unique reflns         3815
           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
   4 ALERT level B = Potentially serious problem
   5 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
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion