Synthesis, structure, fullerene-binding and resolution of C(3)-symmetric cavitands with rigid and deep cavities.
Yu, Jin-Tao; Huang, Zhi-Tang; Zheng, Qi-Yu; Organic & biomolecular chemistry 10 (2012) 1359–1364; doi:10.1039/c1ob06465g

data_7152142
_publ_section_title
;
 Synthesis, structure, fullerene-binding and resolution of C(3)-symmetric
 cavitands with rigid and deep cavities.
;
_journal_issue                   7
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1359
_journal_page_last               1364
_journal_paper_doi               10.1039/c1ob06465g
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C42 H36 O3'
_chemical_formula_sum            'C42 H36 O3'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 85.32(3)
_cell_angle_gamma                65.87(3)
_cell_formula_units_Z            4
_cell_length_a                   13.215(3)
_cell_length_b                   14.889(3)
_cell_length_c                   17.810(4)
_cell_measurement_reflns_used    397
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     3186.9(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn724+ CCD'
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_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9799
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_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_R_factor_all          0.1407
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1165P)^2^+10.8230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3169
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_reflns_number_gt                9137
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob06465g.txt
_cod_data_source_block           CTV_ph
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3187.0(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7152142