24小时热门版块排行榜

返回列表

songxing0417

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 312.7
散金: 18
帖子: 54
在线: 29.7小时
虫号: 1055796
注册: 2010-07-12

[交流] 【求助】C,G类错误已有2人参与

各位高手帮忙看一下这些该怎么改正啊，我也不懂精修什么的，第一次做单晶，麻烦你们了，谢谢！
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent C    Ueq(max)/Ueq(min) ...    3.38 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H    Uiso(max)/Uso(min) ...    4.26 Rati
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C17
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..       7
PLAT412_ALERT_2_C Short Intra XH3 .. XHn    H22B ..  H23B ..    1.89 Ang.
PLAT414_ALERT_2_C Short Intra D-H..H-X    H3B ..  H6A    ..    1.95 Ang.
PLAT420_ALERT_2_C D-H Without Acceptor    N3    - H3A ...       ?
PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated ..........       !
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #       2
            C H4 O
--------------------------------------------------------------------------------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          25.28
         From the CIF: _reflns_number_total             4186
         Count of symmetry unique reflns       2536
         Completeness (_total/calc)          165.06%
         TEST3: Check Friedels for noncentro structure
         Estimate of Friedel pairs measured    1650
         Fraction of Friedel pairs measured    0.651
         Are heavy atom types Z>Si present       no
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature       293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature       293 K
PLAT791_ALERT_4_G Note: The Model has Chirality at C1    (Verify)       S
PLAT791_ALERT_4_G Note: The Model has Chirality at C5    (Verify)       S
PLAT791_ALERT_4_G Note: The Model has Chirality at C6    (Verify)       S
PLAT791_ALERT_4_G Note: The Model has Chirality at C9    (Verify)       R
PLAT791_ALERT_4_G Note: The Model has Chirality at C10 (Verify)       S
PLAT791_ALERT_4_G Note: The Model has Chirality at C12 (Verify)       S
PLAT791_ALERT_4_G Note: The Model has Chirality at C13 (Verify)       R
PLAT791_ALERT_4_G Note: The Model has Chirality at C14 (Verify)       S

回复此楼