(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m654-m656 [ doi:10.1107/S1600536804009559 ]

[N,N'-Bis(2-hydroxynaphthylmethylene)-1,3-propanediaminato]cobalt(II)

Z.-L. You, H.-L. Zhu and W.-S. Liu

Online 24 April 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.042
wR factor = 0.096
Data-to-parameter ratio = 10.2

checkCIF/PLATON results

No syntax errors found




Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.390
           From the CIF: _refine_ls_abs_structure_Flack_su    0.030
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.39       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.24       
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C12     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           26.99
           From the CIF: _reflns_number_total               1414
           Count of symmetry unique reflns         1200
           Completeness (_total/calc)            117.83%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       214
           Fraction of Friedel pairs measured     0.178
           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

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