(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, m444-m445 [ doi:10.1107/S1600536808003218 ]

1,4-Diferrocenylbutane-1,4-dione

M. Tombul, A. Bulut, K. Güven and O. Büyükgüngör

Online 6 February 2008

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.006 Å
R factor = 0.036
wR factor = 0.076
Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe2     

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           26.78
           From the CIF: _reflns_number_total               3612
           Count of symmetry unique reflns         2194
           Completeness (_total/calc)            164.63%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1418
           Fraction of Friedel pairs measured     0.646
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   2 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check