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baox1991955

铜虫 (小有名气)

应助: 0 (幼儿园)
金币: 143.7
散金: 19
红花: 2
帖子: 182
在线: 54小时
虫号: 589145
注册: 2008-08-29
专业: 配位化学

[交流] 求助cif-A类错误

我是个新手，拜托各位大侠帮我看看吧，帮我解释的详细一点吧要不我看不懂啊谢啦
APLAT080_ALERT_2_A Maximum Shift/Error ........    2.56
PLAT211_ALERT_2_A ADP of Atom C72    is NPD ..................    ?
PLAT213_ALERT_2_A Atom C16 has ADP max/min Ratio ...    16.10 oblat
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    99.98 Perc.

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1楼 2009-04-24 20:12:41

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

howmuch

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虫号: 662675

求助B，C，G类错误，拜谢！

Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....       90 PerFi
Alert level C
STRVA01_ALERT_4_C          Flack test results are meaningless.
         From the CIF: _refine_ls_abs_structure_Flack 0.000
         From the CIF: _refine_ls_abs_structure_Flack_su 10.000
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....    7.33
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...       6
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...    10.00
PLAT048_ALERT_1_C MoietyFormula Not Given ........................       ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......       ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....       ?
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          25.05
         From the CIF: _reflns_number_total             1429
         Count of symmetry unique reflns       1430
         Completeness (_total/calc)          99.93%
         TEST3: Check Friedels for noncentro structure
         Estimate of Friedel pairs measured       0
         Fraction of Friedel pairs measured    0.000
         Are heavy atom types Z>Si present       no
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .       ?
PLAT792_ALERT_1_G The Model has Chirality at C7    (Verify) ....       R
PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su ..    10.00