(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, m1773 [ doi:10.1107/S1600536807025512 ]

Bis(4-aminobenzenesulfonato-N)tetraaquanickel(II)

J. Zhao, Z.-H. Dang, Y.-J. Wang, Y.-Z. Ye and L. Xu

Online 31 May 2007

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.030
wR factor = 0.091
Data-to-parameter ratio = 14.3

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:      0.735     1.000
            Tmin(prime) and Tmax expected:      0.772     0.893
            RR(prime) =      0.850
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.85      
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.89      
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4A    ..  S1      ..       2.96 Ang. 
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          5     
            N1  -NI1 -N1  -C4      1.00  0.00   5.657   1.555   1.555   1.555  
PLAT731_ALERT_1_C Bond    Calc     0.91(3), Rep   0.905(10) ......       3.00 su-Ra
              N1   -H1B     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.90(3), Rep   0.898(10) ......       3.00 su-Ra
              O4   -H4B     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.91(3), Rep   0.905(10) ......       3.00 su-Ra
              N1   -H1B     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.90(3), Rep   0.898(10) ......       3.00 su-Ra
              O4   -H4B     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.90(3), Rep   0.898(10) ......       3.00 su-Ra
              O4   -H4B     1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     2.21(3), Rep   2.209(13) ......       2.31 su-Ra
              H1B  -O3      1.555   7.647                                      
PLAT736_ALERT_1_C H...A   Calc     1.90(4), Rep   1.896(14) ......       2.86 su-Ra
              H4B  -O1      1.555   8.445                                      

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.893
            Tmax scaled      0.893 Tmin scaled      0.656
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          9      

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

   8 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
   0 ALERT type 5 Informative message, check