(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m348-m349 [ doi:10.1107/S1600536804004337 ]

Hexaaquamanganese(II) dinitrate bis(hexamethylenetetramine) tetrahydrate

D. Chopra, P. Dagur, A. S. Prakash, T. N. Guru Row and M. S. Hegde

Online 6 March 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (O-N) = 0.003 Å
R factor = 0.046
wR factor = 0.118
Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....         N9     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        N10     

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...         24       
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Mn1     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C6 H12 N4                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C6 H12 N4                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              H12 Mn O6                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              N O3                                                              
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5       
              N O3                                                              
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          7       
              H2 O                                                              
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          9       
              H2 O                                                              

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  10 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
   3 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
   8 ALERT type 4 Improvement, methodology, query or suggestion