CIF错误实例，帮忙讨论一下啊，权当一起学习

作者 520@: 来源: 小木虫 450 9 举报帖子

这是我一个单晶解出来后，检查CIF时的结果
请大家帮忙修改一下

1.分子量为何不一样？
2.A类错误如何消除？
小弟也是刚学解单晶，欢迎各位高手不吝赐教
#==============================================================================
# PLATON/CHECK-(270606) versus check.def version of 290705  for entry: 7
# Data From: 7.cif - Data Type: CIF          Bond Precision C-C = 0.0056 A
#
# UCL 9.095(2) 13.301(3) 13.552(3) 93.518(3) 97.192(3)  106.361(3)
# WaveLength 0.71073 Volume Reported 1552.7(6)  Calculated 1552.6(6)
# SpaceGroup from Symmetry P -1       Hall: -P 1
#                Reported P-1                ?
# MoietyFormula C54 H50 Cu2 F2 N12 O6 S2, 4(N O3), 4(H2 O)
#    Reported C27 H25 F CU N6 O6 S, 2(N O3), 2(H2 O)
# SumFormula C54 H58 Cu2 F2 N16 O22 S2
#    Reported C27 H29 CU F N8 O11 S# Mr       = 1512.40[Calc], 756.18[Rep]
# Dx,gcm-3  =    1.618[Calc],    0.809[Rep]
# Z       =       1[Calc],       1[Rep]
# Mu (mm-1) =    0.851[Calc],    0.425[Rep]
# F000    =    778.0[Calc],    389.0[Rep]  or F000' = 779.26[Calc]
# Reported T limits: Tmin=0.825             Tmax=0.852 '?'
# Calculated T limits: Tmin=0.819 Tmin'=0.819  Tmax=0.847
# Reported Hmax= 10, Kmax= 16, Lmax= 16, Nref= 5654    , Th(max)= 25.500
# Calculated Hmax= 11, Kmax= 16, Lmax= 16, Nref= 5767    , Ratio  =  0.980
# rho(min) = -0.94, rho(max) =  1.07 e/Ang^3
# R= 0.0530( 4671), wR2= 0.1521( 5654), S = 1.091, Npar= 426
#==============================================================================

      >>> The Following ALERTS were generated <<<
      -------------------------------------------
   Format: alert-number_ALERT_alert-type_alert-level text

043_ALERT_1_A Check Reported Molecular Weight ................    756.18
044_ALERT_1_A Calculated and Reported Dx Differ ..............       ?
051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    100.24 Perc.
052_ALERT_1_A (Proper) Absorption Correction Method Missing ..       ?
#==============================================================================
080_ALERT_2_B Maximum Shift/Error ............................    0.19
417_ALERT_2_B Short Inter D-H..H-D    H2W ..  H2W    ..    1.66 Ang.
#==============================================================================
041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ ....       ?
042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....       ?
068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...       ?
125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......       ?
202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........       4
244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for       N7
244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for       N8
322_ALERT_2_C Check Hybridisation of  N6    in Main Residue .       ?
352_ALERT_3_C Short N-H Bond (0.87A) N3    - H3    ...    0.76 Ang.
417_ALERT_2_C Short Inter D-H..H-D    H1W ..  H2W    ..    2.12 Ang.
432_ALERT_2_C Short Inter X...Y Contact  O9    ..  C1    ..    3.00 Ang.
432_ALERT_2_C Short Inter X...Y Contact  O9    ..  C19    ..    3.01 Ang.
797_ALERT_4_C N-Atom in CIF Coordinate List out of Sequence ..       N1
#==============================================================================

[ Last edited by 520@ on 2009-7-31 at 14:11 ] 返回小木虫查看更多

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