A C78 fullerene precursor: toward the direct synthesis of higher fullerenes.
Amsharov, Konstantin Yu; Jansen, Martin; The Journal of organic chemistry 73 (2008) 2931–2934; doi:10.1021/jo7027008

data_4029560
_publ_section_title
;
 A C78 fullerene precursor: toward the direct synthesis of higher
 fullerenes.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2931
_journal_page_last               2934
_journal_paper_doi               10.1021/jo7027008
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         C78H54O3,CH2Cl2
_chemical_formula_sum            'C79 H54 Cl2 O3'
_chemical_formula_weight         1122.12
_chemical_name_systematic
;
Syn-5,10,15 triol-5,10,15-tris-(4-(1-naphthyl)-benzyl)-
10,15-dehydro-5H-diindeno [1,2-a; 1`, 2`-c]fluorene'
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 98.0570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.5273(15)
_cell_length_b                   19.4257(13)
_cell_length_c                   27.1517(19)
_cell_measurement_reflns_used    2841
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.572
_cell_measurement_theta_min      2.171
_cell_volume                     11242.3(13)
_computing_cell_refinement       'SAINT32 (Bruker AXS, 2006)'
_computing_data_collection       'Brukersuite (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT32 (Bruker AXS, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       \wscans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24858
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.42
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              multi-scan
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G.M. Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         5249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1171P)^2^+121.3915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2662
_reflns_number_gt                4196
_reflns_number_total             5249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7027008-file001.cif
_cod_data_source_block           ams10_m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4029560