(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m2851-m2852 [ doi:10.1107/S1600536806040359 ]

Bis[(4-bromo-2-fluorobenzyl)triphenylphosphonium] bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II)

M.-G. Liu and C.-L. Ni

Online 7 October 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.014 Å
R factor = 0.086
wR factor = 0.294
Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found




Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.294
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT084_ALERT_2_C High R2 Value ..................................       0.29      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.03      
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         14      
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1     -   C2     ...       1.43 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C3     -   C4     ...       1.44 Ang. 
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            S1  -NI1 -S1  -C2     12.00  0.00   3.556   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          6     
            S2  -NI1 -S2  -C3      5.00  0.00   3.556   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          7     
            N1  -C1  -C2  -C3     14.00  0.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          8     
            N1  -C1  -C2  -S1      4.00  0.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         17     
            C2  -C3  -C4  -N2      3.00  0.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         18     
            S2  -C3  -C4  -N2     15.00  0.00   1.555   1.555   1.555   1.555  

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C58 H40 Br2 F2 N4 Ni1 P2 S4
            Atom count from _chemical_formula_moiety:C50 H40 Br2 F2 P2
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   6 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check