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Acta Cryst. (2005). E61, i182-i184  [ doi:10.1107/S160053680502297X ]

Synchrotron study of pyrochlore-related NaCdZn2F7

K. Friese, A. Grzechnik, W. Morgenroth, G. Buth, S. Doyle and J.-Y. Gesland

Online 23 July 2005

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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 = 5.56 Cell volume su given = 3.00 DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 3.970 Test value = 3.600 DIFMX02_ALERT_1_C The minimum 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 = 2.300
Alert level G ABSMU_01 Radiation type not identified. Calculation of _exptl_absorpt_correction_mu not performed. ABSTM02_ALERT_3_G The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.265 0.497 Tmin' and Tmax expected: 0.586 0.903 RR' = 0.822 Please check that your absorption correction is appropriate. 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 31.80 From the CIF: _reflns_number_total 404 Count of symmetry unique reflns 0 Completeness (_total/calc) +++++++++++++% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 404 Fraction of Friedel pairs measured++++++++++ Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

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