Electron-rich carbon nanorings as macrocyclic hosts for fullerenes
Koji Miki; Tsuyoshi Matsushita; Yuki Inoue; Yoshinori Senda; Toshiyuki Kowada; Kouichi Ohe; Chem.Commun. 49 (2013) 9092–; doi:10.1039/c3cc42561d

data_7109832
_publ_section_title
;
 Electron-rich carbon nanorings as macrocyclic hosts for fullerenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              9092
_journal_paper_doi               10.1039/c3cc42561d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C150 H102 O12 '
_chemical_formula_sum            'C150 H102 O12'
_chemical_formula_weight         2096.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.627(12)
_cell_angle_beta                 68.110(14)
_cell_angle_gamma                86.749(16)
_cell_formula_units_Z            1
_cell_length_a                   15.079(5)
_cell_length_b                   16.661(6)
_cell_length_c                   17.175(5)
_cell_measurement_reflns_used    9704
_cell_measurement_temperature    143.3
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     3740(2)
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36377
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1098.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
The data were corrected for disordered electron density
through use of the SQUEEZE procedure (Sluis, P. van der; Spek, A. L.
Acta Crystallogr. 1990, A46, 194-201) as implemented in PLATON (Spek,
A. L. Acta Crystallogr. 1990, A46, C34; Spek, A. L. J. Appl. Cryst.
2003, 36, 7-13. PLATON - a multipurpose crystallographic tool.
Utrecht University, Utrecht, The Netherlands). A total
solvent-accessible void volume of 1297.4 cubic Angstroms with a total
electron count of 291 (consistent with 4 molecules of solvent dichloromethane,
or several molecules of solvent methanol)
was found in the unit cell.
;
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     749
_refine_ls_number_reflns         15848
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2554
_reflns_number_gt                8708
_reflns_number_total             15848
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc42561d.txt
_cod_data_source_block           '_3b'
_cod_original_formula_sum        'C150 H102 O12 '
_cod_database_code               7109832