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pi-pi堆积表格问题
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有没有哪位大虾遇到过这样的问题,就是要求在CIF文件里面加入pi-pi堆积作用表格的.就像写氢键表格一样,但偶不知道格式啊.有哪位大虾知道的,麻烦给一个规范的格式. 先谢谢啦! |
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6楼2007-11-06 10:06:14
stevenabing
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lingzi326(金币+3,VIP+0):长见识了！
lingzi326(金币+3,VIP+0):长见识了！
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Extra tables The following data names should be used. loop_ _publ_manuscript_incl_extra_item '_geom_extra_tableA_col_1' '_geom_extra_tableA_col_2' '_geom_extra_tableA_col_3' '_geom_extra_tableA_col_4' '_geom_extra_tableA_col_5' '_geom_extra_tableA_col_6' '_geom_extra_tableA_col_7' '_geom_extra_tableA_col_8' '_geom_extra_tableA_col_9' '_geom_extra_tableA_col_10' '_geom_extra_tableA_col_11' '_geom_extra_tableA_col_12' '_geom_extra_tableA_col_13' '_geom_extra_tableA_col_14' # up to 14 columns '_geom_extra_table_head_A' # for table heading '_geom_table_headnote_A' # for table headnote if needed '_geom_table_footnote_A' # for table fn if needed # and for a second extra table in the same datablock: '_geom_extra_tableB_col_1' '_geom_extra_tableB_col_2' '_geom_extra_tableB_col_3' '_geom_extra_tableB_col_4' '_geom_extra_tableB_col_5' '_geom_extra_tableB_col_6' '_geom_extra_tableB_col_7' '_geom_extra_tableB_col_8' '_geom_extra_tableB_col_9' '_geom_extra_tableB_col_10' # up to ten columns '_geom_extra_table_head_B' # for table heading '_geom_table_headnote_B' # for table headnote if needed '_geom_table_footnote_B' # for table fn if needed For example, adding the following lines to the CIF generates an exta table (Table 1), which is shown below as it would appear in the html version of the published paper. loop_ _publ_manuscript_incl_extra_item '_geom_extra_tableA_col_1' '_geom_extra_tableA_col_2' '_geom_extra_tableA_col_3' '_geom_extra_table_head_A' '_geom_table_footnote_A' loop_ _geom_extra_tableA_col_1 _geom_extra_tableA_col_2 _geom_extra_tableA_col_3 L 'Pd---P' 'Pd---Br' 'PTA^a^' 2.320(1) 2.427(1) 'PPh~2~(o-Cl-Ph)^b^' 2.350(2) 2.423(1) 'DDEP^c^' 2.325(3) 2.412(1) 'DPA^d^' 2.322(2) 2.447(1) 'ppq^e^' 2.318(1) 2.435(1) 'DMPP^f^' 2.319(2) 2.433(1) ? 2.313(2) 2.435(1) 'PPh~3~^g^' 2.34(4) 2.42(4) 'P(o-Tol)~3~^h^' 2.370(1) 2.445(2) _geom_extra_table_head_A ; Comparative geometrical parameters (\%A) for selected trans-[PdBr~2~(L)~2~] (L = tertiary phosphine ligand) complexes ; _geom_table_footnote_A ; Notes: (a) this work; (b) Coalter et al. (2000); (c) Ganguly et al. (1992) [DDEP is 2-(diphenylphosphino)ethanephosphonate]; (d) Podlahova et al. (1979) (DPA is diphenylphosphinoacetic acid); (e) Sembiring et al. (1995) (ppq is p-quinonyldiphenylphosphine); (f) Wilson et al. (1996) (DMPP is 1-phenyl-3,4-dimethylphosphole); (g) Stark et al. (1997); (h) Vicente et al. (1997). ; Contacts tables The following data names should be used. loop_ _publ_manuscript_incl_extra_item '_geom_contact_atom_site_label_1' '_geom_contact_atom_site_label_2' '_geom_contact_distance' '_geom_contact_site_symmetry_1' '_geom_contact_site_symmetry_2' '_geom_contact_publ_flag' loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag |
2楼2007-11-06 08:25:28
stevenabing
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3楼2007-11-06 08:26:59
4楼2007-11-06 09:02:43