Experimental and Theoretical Studies of Charge Density Distribution in <i>E</i>-Tetraethyl-1,4-diammoniumbut-2-ene.2PF~6~
McCormack, Kirsty L.; Mallinson, Paul R.; Webster, Brian C.; Yufit, Dmitrii S.; Acta Crystallographica Section B 53 (1997) 181–187; doi:10.1107/S0108768196011172

data_2101670
_publ_contact_author
; Dr. P.R. Mallinson
  Chemistry Department
  University of Glasgow
  Glasgow G12 8QQ
  U.K.
;
_publ_contact_author_email       paul@chem.gla.ac.uk
_publ_contact_author_fax         '0141 330 4888'
_publ_contact_author_phone       '0141 330 4409'
_publ_section_title
;
 Experimental and Theoretical Studies of Charge Density Distribution in
 <i>E</i>-Tetraethyl-1,4-diammoniumbut-2-ene.2PF~6~
;
_journal_date_accepted           96-09-10
_journal_date_recd_electronic    96-05-31
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              181
_journal_page_last               187
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768196011172
_journal_volume                  53
_journal_year                    1997
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'International Tables Vol. IV Tables 2.2B and 2.3.1'
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;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 14 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F^2^/[\s^2^(F^2^) +
0.024F^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F^2^/[\s^2^(F^2^) + 0.024F^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1079.5(2)
_cod_original_formula_sum        'C12 H28 F12 N2 P2 '
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