(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4939-o4941 [ doi:10.1107/S1600536806040396 ]

Guanidinium hydrogen selenate

M. Fleck

Online 13 October 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (e-O) = 0.004 Å
R factor = 0.047
wR factor = 0.117
Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found



Datablock: I



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         Se     
PLAT731_ALERT_1_C Bond    Calc     0.96(5), Rep     0.96(2) ......       2.50 su-Ra
              N1   -H11     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.96(5), Rep     0.96(2) ......       2.50 su-Ra
              N1   -H12     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.96(6), Rep     0.96(2) ......       3.00 su-Ra
              N2   -H22     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.94(5), Rep     0.94(2) ......       2.50 su-Ra
              N3   -H31     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.96(5), Rep     0.96(2) ......       2.50 su-Ra
              N1   -H11     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.96(5), Rep     0.96(2) ......       2.50 su-Ra
              N1   -H12     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.96(6), Rep     0.96(2) ......       3.00 su-Ra
              N2   -H22     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.94(5), Rep     0.94(2) ......       2.50 su-Ra
              N3   -H31     1.555   1.555                                      

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

  11 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
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check