(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2002). E58, i72-i73 [ doi:10.1107/S1600536802013569 ]

Barium dihydrogen phosphite hemihydrate

R. Ouarsal, A. Alaoui Tahiri, M. Lachkar, Z. Slimani, B. El Bali and M. Bolte

Online 9 August 2002

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (P-O) = 0.004 Å
H-atom completeness 61%
R factor = 0.036
wR factor = 0.086
Data-to-parameter ratio = 25.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

PLATON alerts of the form PLAT_7?? have been detected for an inorganic
structure. These tests are under development  for inorganics and
comments are welcomed. It is not necessary to supply a data
validation response form for these alerts at this time.


 Alert Level A:



PLAT_731  Alert A Bond    Calc     0.84(3), Rep  0.8400(10) ....       9.90 s.u-Ratio
                     O1   -H1A     1.555   1.555

PLAT_731  Alert A Bond    Calc     0.84(4), Rep  0.8400(10) ....       9.90 s.u-Ratio
                     O1   -H1B     1.555   1.555

PLAT_735  Alert A D-H     Calc     0.84(3), Rep  0.8400(10) ....       9.90 s.u-Ratio
                     O1   -H1A     1.555   1.555

PLAT_735  Alert A D-H     Calc     0.84(3), Rep  0.8400(10) ....       9.90 s.u-Ratio
                     O1   -H1A     1.555   1.555

PLAT_735  Alert A D-H     Calc     0.84(4), Rep  0.8400(10) ....       9.90 s.u-Ratio
                     O1   -H1B     1.555   1.555


 Alert Level B:



PLAT_736  Alert B H...A   Calc     1.99(5), Rep   1.986(12) ....       4.17 s.u-Ratio
                     H1B  -O12     1.555   2.645


 Alert Level C:



PLAT_420  Alert C D-H Without Acceptor       P(1)   -   H(1)              ?

PLAT_420  Alert C D-H Without Acceptor       P(2)   -   H(2)              ?

PLAT_420  Alert C D-H Without Acceptor       P(3)   -   H(3)              ?

PLAT_420  Alert C D-H Without Acceptor       P(4)   -   H(4)              ?

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and the formula from the _atom_site* data.      
          Atom count from _chemical_formula_sum:H5 Ba1 O6.5 P2                  
          Atom count from the _atom_site data:  H3 Ba1 O6.5 P2                  

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    8                               
         From the CIF: _chemical_formula_sum  Ba H5 O6.50 P2                    
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         Ba         8.00      8.00    0.00                                      
         H         40.00     24.00   16.00                                      
         O         52.00     52.00    0.00                                      
         P         16.00     16.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    


 5 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 4 Alert Level C = Please check