(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m588-m590 [ doi:10.1107/S1600536806005423 ]

Cocrystallization of dichloro(N,N-dimethylformamide)[hydrotris(pyrazol-1-yl)borato]vanadium(III) with its partially oxidized analog chloro(N,N-dimethylformamide)[hydrotris(pyrazol-1-yl)borato]oxovanadium(IV)

C. C. McLauchlan and K. J. McDonald

Online 24 February 2006

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.006 Å
Disorder in main residue
R factor = 0.049
wR factor = 0.134
Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio 
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc. 
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         84     
            C4  -N2  -V1  -CL1  -101.30  0.80   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         85     
            N5  -N2  -V1  -CL1    67.40  0.90   1.555   1.555   1.555   1.555   
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6       

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           27.48
           From the CIF: _reflns_number_total               3987
           Count of symmetry unique reflns         2286
           Completeness (_total/calc)            174.41%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1701
           Fraction of Friedel pairs measured     0.744
           Are heavy atom types Z>Si present        yes

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

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