(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, m1359 [ doi:10.1107/S1600536810038845 ]

Acetonitrilebis(2-methyl-1,10-phenanthroline)copper(II) tetrafluoridoborate

S. P. Watton

Online 2 October 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
Disorder in solvent or counterion
R factor = 0.040
wR factor = 0.120
Data-to-parameter ratio = 25.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.94

Author Response: Several crystals were tried, all of which exhibited somewhat weak diffraction; this structure represents the best of the batch.


Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           34.67
           From the CIF: _diffrn_reflns_theta_full          34.67
           From the CIF: _reflns_number_total               5578
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5960
           Completeness (_total/calc)             93.59%
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....         10      
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          B1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         B1B     
PLAT732_ALERT_1_C Angle   Calc    121.6(3), Rep  121.56(14) ......       2.14 su-Ra
              C6   -C5   -C4      1.555   1.555   1.555                        
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        370      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      50.00 Perc.
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check