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µÛ·ò(½ð±Ò+1):¸Ðл»ØÌû½»Á÷£¡ 2010-08-11 04:26:46
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µÛ·ò(½ð±Ò+1):¸Ðл»ØÌû½»Á÷£¡ 2010-08-11 04:26:46
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²»ÓÃÄÇÍæÒ⣬ÄãÓÃPLATON¼ÆËãºó¾ÍÓÐpai-pai¶Ñ»ýµÄÏà¹ØÊý¾Ý£¬È»ºóÔÚCIFÎļþÖÐÖ±½Ó¼ÓÈëÕâ¸ö¶îÍâµÄÄ£¿é¼´ÐУ¬¾ßÌåËÆºõÔÚËûÃǵÄÍøÕ¾ÉÏÓÐµÄ 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 |
8Â¥2010-08-09 17:47:30
yunruirui
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yanhualover(½ð±Ò+1):лл½»Á÷ 2010-08-09 08:19:43
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yanhualover(½ð±Ò+1):лл½»Á÷ 2010-08-09 08:19:43
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2Â¥2010-08-08 21:13:59
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yanhualover(½ð±Ò+1):лл½»Á÷ 2010-08-09 08:19:50
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yanhualover(½ð±Ò+1):лл½»Á÷ 2010-08-09 08:19:50
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ÄãÊÇÎÊÁбíµÄ·½·¨°É Cg-Cg intermolecular interactions ÁбíµÄ·½·¨ºÍÇâ¼üÒ»Ñù´¦Àí¼´¿É |
3Â¥2010-08-08 23:23:18
jecky
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4Â¥2010-08-09 06:08:52













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