Inter-digitation approach to encapsulation of C60: [C60 ⊂ (p-phenylcalix[5]arene)2]
Makha, Mohamed; Hardie, Michaele J.; Raston, Colin L.; Chemical Communications  (2002) 1446–1447; doi:10.1039/b203688f

data_7114456
_publ_section_title
;
 Inter-digitation approach to encapsulation of C60: [C60 &#x2282;
 (p-phenylcalix[5]arene)2]
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1446
_journal_page_last               1447
_journal_paper_doi               10.1039/b203688f
_journal_year                    2002
_chemical_formula_sum            'C200.5 H112 O10'
_chemical_formula_weight         2680.90
_chemical_name_common            '(p-phenylcalix[5]arene) fullerene-C60'
_chemical_name_systematic
;
bis(para-phenylcalix[5]arene)buckminsterfullerene toluene solvate
;
_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                90.00
_cell_angle_beta                 96.676(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.4539(2)
_cell_length_b                   17.3036(1)
_cell_length_c                   50.3034(5)
_cell_measurement_temperature    150(1)
_cell_volume                     26328.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            71483
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             11160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2469
_refine_ls_number_reflns         22692
_refine_ls_number_restraints     2230
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0885P)^2^+18.2890P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1961
_reflns_number_gt                12507
_reflns_number_total             22692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203688f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        26328.2(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C200.50 H112 O10'
_cod_database_code               7114456