(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m441-m443 [ doi:10.1107/S1600536804006014 ]

Hydrogen-bonding motifs in the solid-state structure of ferroceneboronic acid

C. Bresner, S. Aldridge, I. A. Fallis and L.-L. Ooi

Online 24 March 2004

Key indicators

Single-crystal X-ray study
T = 180 K
Mean (C-C) = 0.006 Å
R factor = 0.054
wR factor = 0.105
Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT128_ALERT_4_C Non-standard setting of Space group P21/c   ....    P21/a         
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.48 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.08 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C6     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C10 H11 B Fe O2                                                   

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   2 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