Acta Cryst. (2005). E61, i52-i54  [ doi:10.1107/S1600536805007245 ]

Reinvestigation of NH₄[Co(H₂O)₆]PO₄ based on single-crystal data

B. El Bali, R. Essehli, F. Capitelli and M. Lachkar

Online 25 March 2005

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (P-O) = 0.003 Å
• R factor = 0.029
• wR factor = 0.066
• Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.80 mm    
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O4     -   H41    ...       0.70 Ang.  
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O4     -   H42    ...       0.71 Ang.  
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O5     -   H51    ...       0.71 Ang.  
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O5     -   H52    ...       0.71 Ang.  
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O7     -   H7     ...       0.71 Ang.  
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O7     -   H7_b   ...       0.71 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.71(5), Rep     0.71(2) ......       2.50 su-Rat
              O5   -H52     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.71(5), Rep     0.71(2) ......       2.50 su-Rat
              O5   -H52     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.32(5), Rep     2.32(2) ......       2.50 su-Rat
              H52  -O7      1.555   1.545                                       

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           27.59
           From the CIF: _reflns_number_total               1136
           Count of symmetry unique reflns          630
           Completeness (_total/calc)            180.32%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       506
           Fraction of Friedel pairs measured     0.803
           Are heavy atom types Z>Si present          yes

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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