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_7109831
_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         'C83 H54 Cl2 O10 '
_chemical_formula_sum            'C83 H54 Cl2 O10'
_chemical_formula_weight         1282.24
_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                59.083(9)
_cell_angle_beta                 64.390(14)
_cell_angle_gamma                85.902(17)
_cell_formula_units_Z            2
_cell_length_a                   14.595(2)
_cell_length_b                   17.618(3)
_cell_length_c                   18.6042(18)
_cell_measurement_reflns_used    5584
_cell_measurement_temperature    143.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3630.1(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29151
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1332.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     886
_refine_ls_number_reflns         5688
_refine_ls_R_factor_gt           0.1187
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
1173.6100 1596.4800 566.8070
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                5519
_reflns_number_total             15922
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc42561d.txt
_cod_data_source_block           '__1'
_cod_original_cell_volume        3630.2(9)
_cod_original_formula_sum        'C83 H54 Cl2 O10 '
_cod_database_code               7109831