Acta Cryst. (2008). E64, i39-i40  [ doi:10.1107/S160053680801516X ]

Lithium diaquamagnesium catena-borodiphosphate(V) monohydrate, LiMg(H₂O)₂[BP₂O₈]·H₂O, at 173 K

J.-R. Lin, Y.-X. Huang, Y.-H. Wu and Y. Zhou

Online 24 May 2008

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (Mg-O) = 0.003 Å
• H-atom completeness 67%
• Disorder in main residue
• R factor = 0.037
• wR factor = 0.093
• Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?

Alert level C
PLAT301_ALERT_3_C Main Residue  Disorder .........................       2.00 Perc.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
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 Mg1 O11 P2
            Atom count from the _atom_site data:  H4 B1 Li1 Mg1 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  B H6 Li Mg 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      6.00    0.00
           Mg         6.00      6.00    0.00
           O         66.00     66.00    0.00
           P         12.00     12.00    0.00
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           32.60
           From the CIF: _reflns_number_total               1343
           Count of symmetry unique reflns          933
           Completeness (_total/calc)            143.94%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       410
           Fraction of Friedel pairs measured     0.439
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_4_G Confirm the Absolute Configuration of P1     ...          S      

   1 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

   6 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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