(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m1563-m1565 [ doi:10.1107/S1600536805021768 ]

N,N'-Butanedioylbis(5-ferrocenyl-3-methyl-1H-pyrazole)

Y.-C. Shi, C.-X. Sui and H.-J. Cheng

Online 13 July 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.010 Å
R factor = 0.061
wR factor = 0.207
Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
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     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C14     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C19     

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   0 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


checkCIF publication errors

Alert level A
PUBL022_ALERT_1_A There is a mismatched ~ on line 115
              The title compound, [Fe~2~(C~5~H~5~)~2~(C~22~H~20~N~4~O~2~)]~, has been
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing