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heyaowu08

木虫 (著名写手)

[求助] 求高手给帮忙解决一下几个A类问题,谢谢啊

Alert level A
CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.90 <> 1.10
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_weight 870.91
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 32.00 384.35
H 1.01 16.00 16.13
N 14.01 4.00 56.03
O 16.00 8.00 127.99
S 32.07 4.00 128.26
Co 58.93 1.00 58.93
Calculated formula weight 771.70
PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Space-group. P-1
PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 870.91
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 37.04 Perc.
PLAT193_ALERT_1_A Cell and Diffraction Temperatures differ by .... 143 Deg
PLAT731_ALERT_1_A Bond Calc 1.42(3), Rep 1.420(2) ...... 9.90 su-Ra
O5 -C25 1.555 1.555
PLAT731_ALERT_1_A Bond Calc 1.42(3), Rep 1.420(2) ...... 9.90 su-Ra
O6 -C27 1.555 1.555
PLAT731_ALERT_1_A Bond Calc 1.51(3), Rep 1.510(2) ...... 9.90 su-Ra
C21 -C22 1.555 1.555
PLAT731_ALERT_1_A Bond Calc 1.51(3), Rep 1.510(2) ...... 9.90 su-Ra
C23 -C24 1.555 1.555
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huahua1216

至尊木虫 (文坛精英)

【答案】应助回帖

heyaowu08(金币+1): 谢谢啊 2011-04-29 16:01:43
platon转换空间群到P-1试试
注意给出一个正确的Z值
2楼2011-04-29 09:52:27
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xi2004

至尊木虫 (职业作家)

【答案】应助回帖

heyaowu08(金币+1): 谢谢啊 2011-04-29 16:01:59
ins文件给的分子式不大对。
DFIX 或 sadi 请用 0.02或0.03的偏差即
dfix 1.42 0.02 o2 c45

修改了ins后,精修,再检查
xi2004-emuch@163.com
3楼2011-04-29 10:04:15
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