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鑫焱

铜虫 (小有名气)

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[交流] 【求助】紧急！求助ABCG类单晶错误！特别着急等着发文章毕业~多谢各位高手指教~

Alert level A
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .    mixed
-------------------------------------------------------------------------------
-Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for C13 --  C14    ..    8.12 su
PLAT242_ALERT_2_B Check Low    Ueq as Compared to Neighbors for       C4
--------------------------------------------------------------------------------
Alert level C
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C21
--------------------------------------------------------------------------------
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          25.03
         From the CIF: _reflns_number_total             4137
         Count of symmetry unique reflns       2289
         Completeness (_total/calc)          180.73%
         TEST3: Check Friedels for noncentro structure
         Estimate of Friedel pairs measured    1848
         Fraction of Friedel pairs measured    0.807
         Are heavy atom types Z>Si present       yes
PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond  C13 - C14 ...    1.44 Ang.
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       37
         C6  -C13 -C14 -N3    18.00  0.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #       38
         C15 -C13 -C14 -N3    2.00  4.00 1.555 1.555 1.555 1.555

[ Last edited by 鑫焱 on 2010-9-8 at 14:43 ]

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