晶体学报C节作者指南之CIF中的额外表格

DJ_Tokyo

信源：https://journals.iucr.org/c/services/extratables.html

hydrogen-bonding tables	氢键表格
extra tables	额外表格
contacts tables	接触表格

hydrogen-bonding  tables	氢键表格
The  following data names should be used.	应使用以下数据名称。

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	额外表格
The  following data names should be used.	应使用以下数据名称。

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 extra table  (Table 1), which is shown below as it would appear in the html version of the  published paper.

例如，将以下行添加到CIF中会生成一个额外表（表1），如下所示，它将出现在已发表论文的html版本中。

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

;

Comparativegeometrical 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

Comparativegeometrical 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	接触表格
The  following data names should be used.	应使用以下数据名称。

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

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视频：

CIF文件中的额外表格：https://www.bilibili.com/video/BV18z42127Zf