(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1240-m1241 [ doi:10.1107/S1600536804019348 ]

Polymeric diaqua(naphthalene-2,7-disulfonato)barium(II)

L.-H. Huo, S. Gao, S.-X. Xu, H. Zhao and S. W. Ng

Online 13 August 2004

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.006 Å
R factor = 0.028
wR factor = 0.063
Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O2W    -   H2W2   ...          ?       

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.94       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.00       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W2    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H2W1    1.555   1.555                                       
PLAT732_ALERT_1_C Angle   Calc      124(3), Rep   124.0(10) ......       3.00 su-Rat
              BA1  -O1W  -H1W1    1.555   1.555   1.555                         
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1#     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H2#     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H3#     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.09(3), Rep   2.090(10) ......       3.00 su-Rat
              H1#  -O6      1.555   2.564                                       
PLAT736_ALERT_1_C H...A   Calc     1.94(3), Rep   1.950(10) ......       3.00 su-Rat
              H3#  -O6      1.555   2.564                                       

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      0.941
            Tmax scaled      0.560 Tmin scaled      0.357
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           27.50
           From the CIF: _reflns_number_total               2993
           Count of symmetry unique reflns         1747
           Completeness (_total/calc)            171.32%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1246
           Fraction of Friedel pairs measured     0.713
           Are heavy atom types Z>Si present          yes

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

   9 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
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion