Acta Cryst. (2007). E63, i163  [ doi:10.1107/S1600536807029686 ]

Dy₃RuO₇ with partial structural disorder

N. Ishizawa, T. Suwa and K. Tateishi

Online 22 June 2007

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (u-O) = 0.008 Å
• Disorder in main residue
• R factor = 0.025
• wR factor = 0.022
• Data-to-parameter ratio = 28.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          m     
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          m     
PLAT115_ALERT_5_B ADDSYM Detects Noncrystallographic Inversion ...         80 PerFi

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.510
           From the CIF: _refine_ls_abs_structure_Flack_su    0.030
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT127_ALERT_1_C Implicit Hall Symbol  Inconsistent with Explicit    P -2bc 21    
PLAT128_ALERT_4_C Non-standard setting of Space group Pna21   ....    P21nb        
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        RU1     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       8.00 Perc.

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           61.68
           From the CIF: _reflns_number_total              17319
           From the CIF: _diffrn_reflns_limit_ max hkl   25.   35.   16.
           From the CIF: _diffrn_reflns_limit_ min hkl  -25.  -35.  -16.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   26.   36.   18.
           Calculated minimum hkl  -26.  -36.  -18.
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           61.68
           From the CIF: _reflns_number_total              17319
           Count of symmetry unique reflns         9188
           Completeness (_total/calc)            188.50%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      8131
           Fraction of Friedel pairs measured     0.885
           Are heavy atom types Z>Si present        yes
PLAT033_ALERT_2_G Flack Parameter Value Deviates 2 * su from zero.       0.51      
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster