Acta Cryst. (2013). E69, i52 [ doi:10.1107/S1600536813019569 ]
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Alert level A ATOM007_ALERT_1_A _atom_site_aniso_label is missing Unique label identifying the atom site.
|Author Response: This paper reports the structure of a new iron phosphate. These compounds have attractive physical properties, most of which are directly correlated to their structures. Then, the better understanding of these physical properties of these compounds, necessarily requires an accurate determination of their crystal structures. For the compound RbCuFe(PO4)2 reported here, despite several synthesis attempts, all the obtained crystals were of poor quality and their anisotropic structure refinement, systematically led to non positive definite thermal parameters. That is why, in this study, all the atoms were refined isotropically.|
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 3.251 Test value = 2.775 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 3.25 eA-3 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 Cu Fe O8 P2 PLAT976_ALERT_2_C Negative Residual Density at 1.03A from O11 . -0.77 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 1.00A from O12 . -0.72 eA-3
Alert level G PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 8.17 PLAT128_ALERT_4_G Note: Alternate Setting of Space-group P21/c . P21/n PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 Rb PLAT793_ALERT_4_G The Model has Chirality at P1 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at P2 (Verify) .... R
1 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
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