Acta Cryst. (2008). E64, m919-m920  [ doi:10.1107/S1600536808017285 ]

-Aqua-²O:O-di--4-methylbenzoato-⁴O:O'-bis[(4-methylbenzoato-O)(1,10-phenanthroline-²N,N')nickel(II)]

W.-D. Song, J.-B. Yan and X.-M. Hao

Online 13 June 2008

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean (C-C) = 0.005 Å
• R factor = 0.044
• wR factor = 0.118
• Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.612     0.801
            Tmin(prime) and Tmax expected:      0.736     0.801
            RR(prime) =      0.832
            Please check that your absorption correction is appropriate.
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.75 Ratio
PLAT061_ALERT_4_C Tmax/Tmin Range Test RR' too Large .............       0.83      
PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT731_ALERT_1_C Bond    Calc     0.83(3), Rep   0.830(10) ......       3.00 su-Ra
              O1W  -H1W     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.83(3), Rep   0.830(10) ......       3.00 su-Ra
              O1W  -H1W     1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.75(3), Rep   1.746(12) ......       2.50 su-Ra
              H1W  -O2      1.555   2.555                                      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   0 ALERT type 5 Informative message, check

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