Acta Cryst. (2007). E63, i111-i112  [ doi:10.1107/S160053680701210X ]

On the thermal evolution of the crystal structure of SrTeO₃: the -form at 473 K

V. E. Zavodnik, S. A. Ivanov and A. I. Stash

Online 21 March 2007

Key indicators

• Single-crystal X-ray study
• T = 473 K
• Mean (e-O) = 0.010 Å
• R factor = 0.039
• wR factor = 0.086
• Data-to-parameter ratio = 36.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT432_ALERT_2_A Short Inter X...Y Contact  Te3    ..  O11     ..       2.95 Ang. 

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O32     ..       2.79 Ang.
 RESPONSE: see _publ_section_comment .
  see _publ_section_comment .

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O33     ..       2.85 Ang.
 RESPONSE: see _publ_section_comment .
  see _publ_section_comment .

PLAT432_ALERT_2_A Short Inter X...Y Contact  Te6    ..  O32     ..       2.79 Ang. 

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O32     ..       2.79 Ang.
 RESPONSE: see _publ_section_comment .
  see _publ_section_comment .

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O33     ..       2.85 Ang.
 RESPONSE: see _publ_section_comment .
  see _publ_section_comment .

PLAT432_ALERT_2_A Short Inter X...Y Contact  Te6    ..  O33     ..       2.85 Ang. 

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O32     ..       2.79 Ang.
 RESPONSE: see _publ_section_comment .
  see _publ_section_comment .

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O33     ..       2.85 Ang.
 RESPONSE: see _publ_section_comment .
  see _publ_section_comment .


Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  Te5    ..  O12     ..       3.24 Ang. 

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O32     ..       2.79 Ang.
 RESPONSE: see _publ_section_comment .
  see _publ_section_comment .

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O33     ..       2.85 Ang.
 RESPONSE: see _publ_section_comment .
  see _publ_section_comment .


Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =      18.09
            Cell volume su given      =      15.00
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.720
RADNW01_ALERT_1_C  The radiation wavelength lies outside the expected range
            for the supplied radiation type. Expected range 0.56080-0.56085
            Wavelength given =    0.56086
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.92 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Te1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Te2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Te3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Te5     
PLAT430_ALERT_2_C Short Inter D...A Contact  O32    ..  O61     ..       2.88 Ang. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O51    ..  O61     ..       2.89 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  Te5    ..  O31     ..       3.36 Ang. 

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O32     ..       2.79 Ang.
 RESPONSE: see _publ_section_comment .
  see _publ_section_comment .

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O33     ..       2.85 Ang.
 RESPONSE: see _publ_section_comment .
  see _publ_section_comment .

PLAT432_ALERT_2_C Short Inter X...Y Contact  Te6    ..  O33     ..       3.33 Ang. 

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O32     ..       2.79 Ang.
 RESPONSE: see _publ_section_comment .
  see _publ_section_comment .

 PROBLEM: Short Inter X...Y Contact  Te6    ..  O33     ..       2.85 Ang.
 RESPONSE: see _publ_section_comment .
  see _publ_section_comment .


Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 2.00
            Tmin and Tmax reported:      0.139     0.386
            Tmin and Tmax expected:      0.054     0.336
            RR =      2.222
            Please check that your absorption correction is appropriate.
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           23.97
           From the CIF: _reflns_number_total               6672
           From the CIF: _diffrn_reflns_limit_ max hkl   36.    8.   36.
           From the CIF: _diffrn_reflns_limit_ min hkl  -36.    0.    0.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   40.    8.   41.
           Calculated minimum hkl  -40.   -8.  -41.

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

   7 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
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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