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专业: 配位化学

[求助] 审稿人说我的wR2值和CIF文件不符合，我认为没有问题呀！

大家好，

最近收到审稿意见，审稿人其中问的一条，我不会回答呀，
7. The Rw values reported in Table 1 are not matched with the given CIF (wR2) in most of the cases. This is a very serious mistake and author should be very careful in reporting this as these are very important data for the crystal structure report.

我现在把数据列出来，请大家帮忙看看，

CIF文件里部分数据：

_diffrn_ambient_temperature    296(2)
_diffrn_radiation_wavelength    0.71073
_diffrn_radiation_type          MoK\a
_diffrn_radiation_source       'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number       ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_%       ?
_diffrn_reflns_number          6350
_diffrn_reflns_av_R_equivalents 0.0217
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min       1.78
_diffrn_reflns_theta_max       24.99
_reflns_number_total             4072
_reflns_number_gt                3740
_reflns_threshold_expression    >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type          full
_refine_ls_weighting_scheme    calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1068P)^2^+3.6364P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary    direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment    Constr
_refine_ls_extinction_method    none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns       4072
_refine_ls_number_parameters    336
_refine_ls_number_restraints    0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt          0.0358
_refine_ls_wR_factor_ref       0.1531
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref 1.015
_refine_ls_restrained_S_all    1.015
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean       0.001

我文章里Table里的数据：

Rint 0.0217
Ra, Rwb 0.0358, 0.1167

请大家帮忙指点一下，谢谢了！

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