Acta Cryst. (2006). E62, i253-i255  [ doi:10.1107/S1600536806047003 ]

Ca₁₀K(PO₄)₇ from single-crystal data

M. H. Sandström and D. Boström

Online 17 November 2006

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (P-O) = 0.004 Å
• R factor = 0.026
• wR factor = 0.064
• Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O11    ..  O32     ..       2.76 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O11    ..  O32     ..       2.76 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O11    ..  O32     ..       2.76 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O22    ..  O23     ..       2.79 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O23    ..  O34     ..       2.83 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O33    ..  O34     ..       2.80 Ang. 

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.410
           From the CIF: _refine_ls_abs_structure_Flack_su    0.040
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.41      
PLAT430_ALERT_2_C Short Inter D...A Contact  O31    ..  O31     ..       2.85 Ang. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O31    ..  O31     ..       2.85 Ang. 

Alert level G
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           30.01
           From the CIF: _reflns_number_total               2300
           Count of symmetry unique reflns         1155
           Completeness (_total/calc)            199.13%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1145
           Fraction of Friedel pairs measured     0.991
           Are heavy atom types Z>Si present        yes

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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