3(5),4-Dimethyl- and 3,4,5-trimethylpyrazole at 200K. X-ray crystallography and quantum-chemical analysis
Infantes, L.; Foces-Foces, C.; Elguero,J.; Acta Crystallographica Section B 55 (1999) 441–447; doi:10.1107/S0108768198014013

data_2002946
_publ_section_title
;
 3(5),4-Dimethyl- and 3,4,5-trimethylpyrazole at 200K. X-ray
 crystallography and quantum-chemical analysis
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              441
_journal_page_last               447
_journal_paper_doi               10.1107/S0108768198014013
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C5 H8 N2'
_chemical_formula_sum            'C5 H8 N2'
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_chemical_melting_point          331
_chemical_name_systematic        4,5-dimethylpyrazole
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_torsion_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = k/[(A+B
Fo)^2^(C+D(sin\q)/\l)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = k/[(A+B Fo)^2^(C+D(sin\q)/\l)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1727.5(3)
_cod_database_code               2002946