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cichce

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金币: 131.4
帖子: 48
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虫号: 1250629
注册: 2011-03-31
专业: 无机非金属类光电信息与功

[求助] 求助，关于手性晶体问题解决

--------------------------------------------------------------------------------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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