Restricted rotation of tert-butyl groups in sterically crowded methylene-functionalized calix[4]arenes.
Kuno, Lev; Biali, Silvio E.; Organic letters 11 (2009) 3662–3665; doi:10.1021/ol901472j

data_1504093
_publ_section_title
;
 Restricted rotation of tert-butyl groups in sterically crowded
 methylene-functionalized calix[4]arenes.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              3662
_journal_page_last               3665
_journal_paper_doi               10.1021/ol901472j
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C60 H86 O8'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_formula_units_Z            2
_cell_length_a                   12.500(4)
_cell_length_b                   12.906(5)
_cell_length_c                   18.607(6)
_cell_measurement_temperature    173(1)
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_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28462
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_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.073
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+3.4372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2312
_reflns_number_gt                9394
_reflns_number_total             10721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol901472j_si_001.cif
_cod_data_source_block           lev61m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2745.9(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1504093