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gaofenzi895

гæ (СÓÐÃûÆø)

[½»Á÷] CIFÉó¸åÒâ¼ûÇóÖú?

ͶÁËһƪSCIÎÄÕÂ,ÆäÖÐ ¹ØÓÚCIF²¿·ÖÓÐÈçÏÂÉó¸åÒâ¼û:
In particular, the Friedel pairs should be merged and the refinement repeated thereafter. The short H-H contacts are probably due to some sort of tert-butyl disorder which unfortuantely has not been sddressed in the Exp.Part. Is it reasonable to include such hydrogen with split occupancies in the refinement? Probably also the necessity for restraints orininates from the disorder? Please explain.

ÕâʲôÒâ˼°¡?ÎÊÌâ´óô?Ôõô¸Ä°¡?лл.
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xi2004

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

Õ⼸ÌìÍøÂçÂý, ÖØ·¢ÁË, ²»ºÃÒâ˼.
xi2004-emuch@163.com
3Â¥2008-09-20 17:38:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 12 ¸ö»Ø´ð

xi2004

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

ÓÖ¼ûÎÞÐò, Í·´ó.

ÄãµÄ tert-butyl ÊDz»ÊÇÎÞÐò? ÇâÔõô¼ÓµÄ. ÏÈ×Ô¼ºÓÃCIFcheck checkÒ»ÏÂ, ¿´¿´ÎªºÎH-HÌ«½ü.
»¹ÓжàÓàµÄµãÒªMergedÒ»ÏÂ.

½â¾öÊÇ¿ÉÒÔ½â¾öµÄ, ¹À¼Æ, µ«ÉÔÂé·³.
xi2004-emuch@163.com
2Â¥2008-09-20 17:37:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gaofenzi895

гæ (СÓÐÃûÆø)

Âé·³ÎÊÏÂ,
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.75 Ratio
--------------------------------------------------------------------------------Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C11    --  C12_a   ..      10.61 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C11    --  C13_a   ..      10.62 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C12    --  C11_a   ..      10.59 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C13    --  C11_a   ..      10.62 su   
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated .          !
ÕâЩ¶¼Ê²Ã´´íÎó°¡?
4Â¥2008-09-20 18:48:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gaofenzi895

гæ (СÓÐÃûÆø)

Õâô¶à´íÎó»¹ÓоÈô?

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
--------------------------------------------------------------------------------Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.75 Ratio
--------------------------------------------------------------------------------Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C11    --  C12_a   ..      10.61 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C11    --  C13_a   ..      10.62 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C12    --  C11_a   ..      10.59 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C13    --  C11_a   ..      10.62 su   
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated .          !
--------------------------------------------------------------------------------Alert level C
STRVA01_ALERT_2_C           Chirality of atom sites is inverted?
           From the CIF: _refine_ls_abs_structure_Flack    5.000
           From the CIF: _refine_ls_abs_structure_Flack_su    5.000
PLAT213_ALERT_2_C Atom C10     has ADP max/min Ratio .............       3.10 prola
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.44 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.10      
PLAT301_ALERT_3_C Main Residue  Disorder .........................      11.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...       5.00      
PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero .......       5.00      
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.40 Ratio
--------------------------------------------------------------------------------Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           27.86
           From the CIF: _reflns_number_total               2305
           Count of symmetry unique reflns         1331
           Completeness (_total/calc)            173.18%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       974
           Fraction of Friedel pairs measured     0.732
           Are heavy atom types Z>Si present         no
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         25
5Â¥2008-09-20 19:01:03
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