Acta Cryst. (2005). E61, i196-i198  [ doi:10.1107/S1600536805024608 ]

Cd_1.17Zn_0.83B₂O₅, a new cadmium zinc diborate

X. Yuan, R.-J. Wang, D.-Z. Shen, X.-Q. Wang and G.-Q. Shen

Online 12 August 2005

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean (O-B) = 0.011 Å
• Disorder in main residue
• R factor = 0.032
• wR factor = 0.079
• Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
               outside the range 0.99 <> 1.01
            Calculated value of mu =    11.211
            Value of mu given      =    11.328
DENSD01_ALERT_1_C  The ratio of the submitted crystal density and that
            calculated from the formula is outside the range 0.99 <> 1.01
            Crystal density given    =      4.686
            Calculated crystal density =      4.821
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio 
PLAT046_ALERT_1_C Reported Z, MW and D(calc) are Inconsistent ....       4.82       
PLAT051_ALERT_1_C Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       1.04 Perc. 
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT213_ALERT_2_C Atom O1      has ADP max/min Ratio .............       3.30 prolat
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.41       
PLAT301_ALERT_3_C Main Residue  Disorder .........................      14.00 Perc. 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.  
              ZN2  -O2   -CD2     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.  
              ZN2  -O2   -CD2     1.655   1.555   1.655                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.  
              ZN1  -O2   -CD1     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.  
              ZN1  -O3   -CD1     4.566   1.555   4.566                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.  
              CD2  -O5   -ZN2     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       0.00 Deg.  
              ZN2  -O5   -CD2     3.545   1.555   3.545                         

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           30.00
           From the CIF: _reflns_number_total               1101
           Count of symmetry unique reflns          721
           Completeness (_total/calc)            152.70%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       380
           Fraction of Friedel pairs measured     0.527
           Are heavy atom types Z>Si present        yes

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

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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