Lower rim calix(4)arene ketone derivatives and their interaction with alkali metal cations. Structural and thermodynamic (solution and complexation) characterisation of the tetraphenyl ketone derivative and its sodium complex
Danil de Namor, Angela F.; Kowalska, Dorota; Castellano, Eduardo E.; Piro, Oscar E.; Sueros Velarde, Felix J.; Villanueva Salas, Jose; Physical Chemistry Chemical Physics 3 (2001) 4010–; doi:10.1039/b104355m

data_7204903
_publ_contact_author
;
Angela F. Danil de Namor
Laboratory of Thermochemistry
Department of Chemistry
University of Surrey
Guildford, Surrey, GU2 5XH
England
;
_publ_section_title
;
 Lower rim calix(4)arene ketone derivatives and their interaction with
 alkali metal cations. Structural and thermodynamic (solution and
 complexation) characterisation of the tetraphenyl ketone derivative
 and its sodium complex
;
_journal_issue                   18
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              4010
_journal_paper_doi               10.1039/b104355m
_journal_volume                  3
_journal_year                    2001
_chemical_formula_sum            'C76 H80 O8'
_chemical_formula_weight         1121.40
_chemical_name_systematic
;
5,11,17,23-tetra-tert-butyl-25,26,27,28-tetra(benzoyl)methoxy 
calix(4)arene
;
_space_group_IT_number           15
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_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       prismatic
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_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_obs          0.0763
_refine_ls_shift/esd_max         0.316
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0785P)^2^+52.0875P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2902
_refine_ls_wR_factor_obs         0.1735
_reflns_number_observed          3723
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_reflns_observed_criterion       >2\s(I)
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0785P)^2^+52.0875P] where
P=3D(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=3D1/[\s^2^(Fo^2^)+(0.0785P)^2^+52.0875P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        13460(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7204903