Oxygenation of calixarene phenol rings.
Gaeta, Carmine; Troisi, Francesco; Martino, Marco; Gavuzzo, Enrico; Neri, Placido; Organic letters 6 (2004) 3027–3030; doi:10.1021/ol048992r

data_1507054
_publ_contact_author             'Enrico Gavuzzo'
_publ_contact_author_address     'Istituto di Cristallografia'
_publ_section_title
;
 Oxygenation of calixarene phenol rings.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              3027
_journal_page_last               3030
_journal_paper_doi               10.1021/ol048992r
_journal_volume                  6
_journal_year                    2004
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_cell_measurement_wavelength     1.54178
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_computing_molecular_graphics
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_computing_publication_material
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_computing_structure_refinement
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     W=(Sin(Theta)/Lambda)^P(1)
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_refine_ls_wR_factor_obs         0.089
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_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_thermal_displace_type' value 'uani' changed
to 'Uani' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (61
time).

'_atom_site_thermal_displace_type' value 'uiso' changed to
'Uiso' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (73 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=(Sin(Theta)/Lambda)^P(1)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'W=(Sin(Theta)/Lambda)^P(1)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'p 21/n'
_cod_original_formula_sum        H78C51O12
_cod_database_code               1507054