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注册: 2011-03-07
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专业: 配位化学

[求助] 求各位大神指点！已有2人参与

我收了一个晶体，数据不太好，解完以后R值一直修不下去，check了发现很多问题，请问怎么解决，另，如果发文章这个数据能用吗？
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 17
From the CIF: _chemical_formula_weight 165.63
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 5.65 67.83
H 1.01 0.00 0.00
N 14.01 0.47 6.59
O 16.00 1.53 24.47
Si 28.09 0.12 3.30
P 30.97 0.47 14.58
Cu 63.55 0.24 14.95
Calculated formula weight 131.72
RFACR01_ALERT_3_A The value of the weighted R factor is > 0.45
Weighted R factor given 0.470
SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given 0.612
Additional refinement cycles may be required.
PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 288.26 Check
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 73.64 %
PLAT057_ALERT_3_A Correction for Absorption Required RT(exp) ... 1.81 Do !
PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as geom Check
PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as mixed Check
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.61 Why ?
PLAT084_ALERT_3_A High wR2 Value (i.e. > 0.25) ................... 0.47 Report
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ....... 13 Report

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