(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1343-m1345 [ doi:10.1107/S1600536804021014 ]

Bis[tetraamminezinc(II)] tetrapicrate trihydrate

Y. Qu, Z.-D. Liu, M.-Y. Tan and H.-L. Zhu

Online 31 August 2004

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.039
wR factor = 0.097
Data-to-parameter ratio = 10.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         N4     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         N6     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        N12     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         N1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         N3     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       9.00 Perc. 
PLAT420_ALERT_2_C D-H Without Acceptor       N18    -   H18B   ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N19    -   H19C   ...          ?       
PLAT430_ALERT_2_C Short Inter D...A Contact  O13    ..  O21'    ..       2.86 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H30A   ..  O9      ..       2.63 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H30B   ..  O9'     ..       2.63 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H13B   ..  O16     ..       2.66 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H15A   ..  O5      ..       2.64 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H17C   ..  O11     ..       2.62 Ang.  

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   6 ALERT type 4 Improvement, methodology, query or suggestion