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[求助]
求助，关于手性晶体问题解决
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--------------------------------------------------------------------------------Alert level C STRVA01_ALERT_2_C Chirality of atom sites is inverted? From the CIF: _refine_ls_abs_structure_Flack 1.010 From the CIF: _refine_ls_abs_structure_Flack_su 0.060 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C33 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C37 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0048 Ang PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C37 - C38 ... 1.33 Ang. --------------------------------------------------------------------------------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 25.04 From the CIF: _reflns_number_total 4785 Count of symmetry unique reflns 3156 Completeness (_total/calc) 151.62% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1629 Fraction of Friedel pairs measured 0.516 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 1.010 PLAT792_ALERT_1_G Note: The Model has Chirality at C1 (Verify) S PLAT792_ALERT_1_G Note: The Model has Chirality at C2 (Verify) R PLAT792_ALERT_1_G Note: The Model has Chirality at C3 (Verify) R PLAT792_ALERT_1_G Note: The Model has Chirality at C4 (Verify) S PLAT792_ALERT_1_G Note: The Model has Chirality at C5 (Verify) S 请高手出招，谢谢！ |
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