(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1116-o1117 [ doi:10.1107/S1600536806005411 ]

A naphthalene-thiophene-naphthalene diazomethine triad solvated with dichloromethane

W. G. Skene and S. Dufresne

Online 22 February 2006

Key indicators

Single-crystal X-ray study
T = 220 K
Mean (C-C) = 0.008 Å
Disorder in solvent or counterion
R factor = 0.065
wR factor = 0.166
Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT431_ALERT_2_B Short Inter HL..A Contact  Cl1    ..  Cl2     ..       3.02 Ang.  

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.76 mm    
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C31     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8       
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.03       

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           72.85
           From the CIF: _reflns_number_total               4127
           Count of symmetry unique reflns         2416
           Completeness (_total/calc)            170.82%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1711
           Fraction of Friedel pairs measured     0.708
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   3 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
   2 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion