Acta Cryst. (2009). E65, i46-i47  [ doi:10.1107/S1600536809019126 ]

Sr₅(V^IVOF₅)₃F(H₂O)₃ refined from a non-merohedrally twinned crystal

A. Le Bail, A.-M. Mercier and I. Dix

Online 23 May 2009

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (V-O) = 0.004 Å
• R factor = 0.038
• wR factor = 0.083
• Data-to-parameter ratio = 22.7

checkCIF/PLATON results

No syntax errors found





Alert level A
REFLT03_ALERT_3_A  Reflection count > 15% excess reflns - sys abs data present?
           From the CIF: _diffrn_reflns_theta_max           30.03
           From the CIF: _diffrn_reflns_theta_full          30.03
           From the CIF: _reflns_number_total               6596
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5133
           Completeness (_total/calc)            128.50%

Alert level B
PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ...       1.28      

Alert level C
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         11      
              Sr                                                               
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         12      
              Sr                                                               

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.924
            Tmax scaled      0.511 Tmin scaled      0.060
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          9      
PLAT062_ALERT_4_G Rescale T(min) & T(max) by .....................       0.92      
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      

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

   1 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
   3 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster