(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2008). E64, i46 [ doi:10.1107/S1600536808018898 ]

Lithium manganese(II) diaquaborophosphate monohydrate

R.-C. Zhuang, X.-Y. Chen and J.-X. Mi

Online 5 July 2008

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (Mn-O) = 0.004 Å
H-atom completeness 67%
Disorder in main residue
R factor = 0.040
wR factor = 0.097
Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT301_ALERT_3_C Main Residue  Disorder .........................       1.00 Perc.
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.84 Sigma
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?

Alert level G
FORMU01_ALERT_2_G  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:H6 B1 Li1 Mn1 O11 P2
            Atom count from the _atom_site data:  H4 B1 Li1.003 Mn1 O11 P2
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    6
           From the CIF: _chemical_formula_sum  B1 H6 Li1 Mn1 O11 P2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           B          6.00      6.00    0.00
           H         36.00     24.00   12.00
           Li         6.00      5.99    0.01
           Mn         6.00      6.00    0.00
           O         66.00     66.00    0.00
           P         12.00     12.00    0.00
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           29.99
           From the CIF: _reflns_number_total               1230
           Count of symmetry unique reflns          787
           Completeness (_total/calc)            156.29%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       443
           Fraction of Friedel pairs measured     0.563
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_4_G Confirm the Absolute Configuration of P1     ...          R      

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

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