(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m644-m646 [ doi:10.1107/S1600536805006239 ]

5-Ferrocenyl-5-methyltetrahydrofuran-2-one, the product of the Friedel-Crafts reaction of ferrocene with -methylenebutyrolactone

A. J. Rybarczyk-Pirek, D. Plazuk and J. Zakrzewski

Online 4 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.049
wR factor = 0.127
Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293       
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature ....        293       
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe1     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H14A   ..  CG1     ..       2.89 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           67.98
           From the CIF: _reflns_number_total               2253
           Count of symmetry unique reflns         1208
           Completeness (_total/calc)            186.51%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1045
           Fraction of Friedel pairs measured     0.865
           Are heavy atom types Z>Si present        yes

   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

   2 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
   2 ALERT type 4 Improvement, methodology, query or suggestion