(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o687-o689 [ doi:10.1107/S1600536804007081 ]

Bis(guanidinium) 5-sulfosalicylate monohydrate

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

Online 31 March 2004

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.005 Å
R factor = 0.046
wR factor = 0.140
Data-to-parameter ratio = 8.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C12     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              H2 O                                                              

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           27.49
           From the CIF: _reflns_number_total               2173
           Count of symmetry unique reflns         2094
           Completeness (_total/calc)            103.77%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured        79
           Fraction of Friedel pairs measured     0.038
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 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
   1 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
   2 ALERT type 4 Improvement, methodology, query or suggestion