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jecky

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专业: 配位化学

[交流] 【求助】pi-pi作用如何写入cif已有5人参与

编辑给了如下修改意见，请问大虾们我该怎么做啊? 我知道编辑的意思，只是and前的那部分不知具体怎么办？
The 3 weak Cg-Cg intermolecular interactions need to be listed in a separate table and referred to in the discussion in the comment section.

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1楼2010-08-08 17:23:13

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stevenabing

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小木虫(金币+0.5):给个红包，谢谢回帖交流
帝夫(金币+1):感谢回帖交流！ 2010-08-11 04:26:46

不用那玩意，你用PLATON计算后就有pai-pai堆积的相关数据，然后在CIF文件中直接加入这个额外的模块即行，具体似乎在他们的网站上有的

Extra tables in CIF
•hydrogen-bonding tables
•extra tables
•contacts tables
Hydrogen-bonding tables
The following data names should be used.

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag.

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).
;

Table 1
Comparative geometrical parameters (Å

for selected trans-[PdBr2(L)2] (L = tertiary phosphine ligand) complexes

L  Pd-P  Pd-Br
PTAa  2.320 (1)  2.427 (1)
PPh2(o-Cl-Ph)b  2.350 (2)  2.423 (1)
DDEPc  2.325 (3)  2.412 (1)
DPAd  2.322 (2)  2.447 (1)
ppqe  2.318 (1)  2.435 (1)
DMPPf  2.319 (2)  2.433 (1)
2.313 (2)  2.435 (1)
PPh3g  2.34 (4)  2.42 (4)
P(o-Tol)3h  2.370 (1)  2.445 (2)
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 & Whitmore (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