Bis-corannulene Receptors for Fullerenes Based on Klärner's Tethers: Reaching the Affinity Limits.
Abeyratne Kuragama, Peumie L.; Fronczek, Frank R.; Sygula, Andrzej; Organic letters 17 (2015) 5292–5295; doi:10.1021/acs.orglett.5b02666

data_1540373
_publ_section_title
;
 Bis-corannulene Receptors for Fullerenes Based on Kl\"arner's Tethers:
 Reaching the Affinity Limits.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5292
_journal_page_last               5295
_journal_paper_doi               10.1021/acs.orglett.5b02666
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C66 H36 O2, C60, 1.5(C6 H6 Cl2)'
_chemical_formula_sum            'C135 H42 Cl3 O2'
_chemical_formula_weight         1802.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 105.6720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.4242(4)
_cell_length_b                   25.5132(4)
_cell_length_c                   32.3262(7)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      62.36
_cell_measurement_theta_min      4.43
_cell_volume                     16218.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            46382
_diffrn_reflns_theta_full        62.44
_diffrn_reflns_theta_max         62.44
_diffrn_reflns_theta_min         4.43
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.8726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic plate'
_exptl_crystal_F_000             7352
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
The 881 electrons removed by SQUEEZE correspond approximately
to 12 molecules of disordered 1,2-dichlorobenzene per unit cell,
or 1.5 per clip-C60 complex. This solvent is included in the 
formula, FW, density, etc., but is not in the model.
;
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         12877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0729P)^2^+31.3667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                10453
_reflns_number_total             12877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol5b02666_si_002.cif
_cod_data_source_block           C60_at_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1540373.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c  '
_cod_database_code               1540373