extra tables in CIF

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


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