(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m196-m197 [ doi:10.1107/S1600536805042479 ]

Bis(tetramethylammonium) di--fluoro-bis[aquatetrafluorohafnate(IV)]

A. V. Gerasimenko, R. L. Davidovich, V. V. Tkachev and S. W. Ng

Online 7 January 2006

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (N-C) = 0.007 Å
R factor = 0.021
wR factor = 0.055
Data-to-parameter ratio = 18.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.72       

Alert level C
CRYSR01_ALERT_1_C  _exptl_crystal_size_rad not in the CIF when expected.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Hf1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.850(10) ......       4.00 su-Rat
              O1   -H1      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O1   -H2      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.850(10) ......       4.00 su-Rat
              O1   -H1      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O1   -H2      1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.84(5), Rep     1.84(2) ......       2.50 su-Rat
              H1   -F4      1.555   4.566                                       

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

   8 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
   0 ALERT type 4 Improvement, methodology, query or suggestion