(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m1142-m1143 [ doi:10.1107/S1600536805014923 ]

Hexaaquanickel(II) bis(6-hydroxypyridine-3-carboxylate)

X.-L. Zhang and S. W. Ng

Online 21 May 2005

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (i-O) = 0.003 Å
Disorder in main residue
R factor = 0.041
wR factor = 0.111
Data-to-parameter ratio = 8.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95       
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        Ni1     
PLAT301_ALERT_3_B Main Residue  Disorder .........................      29.00 Perc. 

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.519     0.794
            Tmin' and Tmax expected:      0.664     0.785
            RR' =      0.773
            Please check that your absorption correction is appropriate.
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _diffrn_reflns_theta_full          27.50
           From the CIF: _reflns_number_total                974
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1030
           Completeness (_total/calc)             94.56%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.95       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.76       
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.62       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.06       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O2W  -H2W1    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.840(10) ......       4.00 su-Rat
              O2W  -H2W2    1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O1W  -H1#     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O2W  -H3#     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O2W  -H3#     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.840(10) ......       4.00 su-Rat
              O2W  -H4#     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.840(10) ......       4.00 su-Rat
              O2W  -H4#     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.83(3), Rep   1.830(10) ......       3.00 su-Rat
              H1#  -O1      1.555   1.555                                       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.13 Ratio 

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

  11 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
   7 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion