Acta Cryst. (2008). E64, i50  [ doi:10.1107/S1600536808023283 ]

Redetermination of the hexagonal struvite analogue Cs[Mg(OH₂)₆](PO₄)

M. Weil

Online 31 July 2008

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (Mg-O) = 0.004 Å
Some non-H atoms missing
• R factor = 0.016
• wR factor = 0.034
• Data-to-parameter ratio = 9.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.91      

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:H12 Cs1 Mg1 O10 P1
            Atom count from the _atom_site data:  H15 Cs1 Mg1 O10 P1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  Cs H12 Mg O10 P
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           Cs         2.00      2.00    0.00
           H         24.00     30.00   -6.00
           Mg         2.00      2.00    0.00
           O         20.00     20.00    0.00
           P          2.00      2.00    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           25.73
           From the CIF: _reflns_number_total                368
           Count of symmetry unique reflns          217
           Completeness (_total/calc)            169.59%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       151
           Fraction of Friedel pairs measured     0.696
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          4      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   0 ALERT level C = Check and explain
   7 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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