Acta Cryst. (2006). E62, i13-i16  [ doi:10.1107/S1600536805040973 ]

A non-centrosymmetric polymorph of Gd₃RuO₇

N. Ishizawa, K. Hiraga, D. du Boulay, H. Hibino, T. Ida and S. Oishi

Online 14 December 2005

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (u-O) = 0.009 Å
• R factor = 0.047
• wR factor = 0.035
• Data-to-parameter ratio = 30.4

checkCIF/PLATON results

No syntax errors found



Alert level A
DIFMN02_ALERT_2_A  The minimum difference density is < -0.1*ZMAX*2.00
            _refine_diff_density_min given =    -17.043
            Test value =    -12.800

DIFMX01_ALERT_2_A  The maximum difference density is > 0.1*ZMAX*2.00
            _refine_diff_density_max given =     17.860
            Test value =     12.800

PLAT097_ALERT_2_A Maximum (Positive) Residual Density ............      17.86 e/A   3

PLAT098_ALERT_2_A Minimum (Negative) Residual Density ............     -17.04 e/A   3

Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         90 PerFit
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         90 PerFit
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         81 PerFit
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         81 PerFit
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          m     

Alert level C
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      2.706
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.500
           From the CIF: _refine_ls_abs_structure_Flack_su    0.020
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.50       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT087_ALERT_2_C Unsatisfactory S value (Too High) ..............       2.38       
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        RU1     
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT213_ALERT_2_C Atom Gd4     has ADP max/min Ratio .............       3.40 prolat
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.27 Ratio 

Alert level G
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           50.00
           From the CIF: _reflns_number_total               5726
           Count of symmetry unique reflns         6246
           Completeness (_total/calc)             91.67%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present        yes

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 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
   3 ALERT type 4 Improvement, methodology, query or suggestion


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

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