[Open access]

Acta Cryst. (2012). E68, i92
[ doi:10.1107/S1600536812045138 ]

The pyrochlore-type molybdate Pr2Mo1.73Sc0.27O7

P. Gall and P. Gougeon


Key indicators

checkCIF/PLATON results

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Alert level C PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: PR1 -- PR1 .. 3.72 Ang. PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: PR1 -- PR1 .. 3.72 Ang. PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: PR1 -- PR1 .. 3.72 Ang. PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: PR1 -- PR1 .. 3.72 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.960 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2 PLAT975_ALERT_2_C Positive Residual Density at 0.72A from O1 . 0.85 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 1.02A from O1 . 0.62 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 1.02A from O1 . 0.62 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 1.02A from O1 . 0.62 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.67A from O1 . 0.56 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 1.08A from O2 . 0.53 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.89A from O1 . -0.70 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.89A from O1 . -0.70 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.89A from O1 . -0.70 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.43A from O1 . -0.66 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.43A from O1 . -0.66 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.43A from O1 . -0.66 eA-3
Alert level G CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies. From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_sum Mo1.73 O6.97 Pr2 Sc0.27 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff Mo 13.84 13.87 -0.03 O 55.76 55.78 -0.02 Pr 16.00 16.00 0.00 Sc 2.16 2.13 0.03 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 50.00 From the CIF: _reflns_number_total 326 Count of symmetry unique reflns 0 Completeness (_total/calc) Infinity % TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 326 Fraction of Friedel pairs measured Infinity Are heavy atom types Z>Si present yes PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.13 Ratio PLAT152_ALERT_1_G The Supplied and Calc. Volume s.1. Differ by ... 4 Units PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 36 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 82 SC1 -O1 -MO1 28.555 1.555 28.555 0.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 87 SC1 -O1 -MO1 25.544 1.555 25.544 0.00 Deg. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 22 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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