(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m652-m653 [ doi:10.1107/S1600536805006409 ]

{1,1'-[Propane-1,3-diylbis(nitrilomethylidyne)]di-2-naphtholato}iron(II)

B. Zhao and Y.-X. Sun

Online 11 March 2005

Key indicators

Single-crystal X-ray study
T = 273 K
Mean (C-C) = 0.006 Å
R factor = 0.040
wR factor = 0.096
Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   O1      ..       8.73 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   N1      ..       8.92 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C12     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe1     

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           26.50
           From the CIF: _reflns_number_total               2090
           Count of symmetry unique reflns         1137
           Completeness (_total/calc)            183.82%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       953
           Fraction of Friedel pairs measured     0.838
           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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion