[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3201
[ doi:10.1107/S1600536812043255 ]

A second polymorph of 2,4,6-tris(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine

S. W. Ng


Key indicators

checkCIF/PLATON results

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Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.510 From the CIF: _refine_ls_abs_structure_Flack_su 0.190 PLAT142_ALERT_4_C su on b - Axis Small or Missing ................ 0.00010 Ang. PLAT143_ALERT_4_C su on c - Axis Small or Missing ................ 0.00010 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H13A .. H13B .. 2.13 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 4 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 2
Alert level G 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 76.71 From the CIF: _reflns_number_total 3744 Count of symmetry unique reflns 1938 Completeness (_total/calc) 193.19% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1806 Fraction of Friedel pairs measured 0.932 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.510 PLAT153_ALERT_1_G The su's on the Cell Axes are Equal .......... 0.00010 Ang. PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 4 PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack ! PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 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 7 ALERT level G = General information/check it is not something unexpected 1 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 2 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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