Bis(4-methoxyphenyl)methano[60]fullerene with a Methano Bridge at the 6‒6-Ring Junction
Tezuka, Y.; Kawasaki, N.; Yajima, H.; Ishii, T.; Oyama, T.; Takeuchi, K.; Nakao, A.; Katayama, C.; Acta Crystallographica Section C 52 (1996) 1008–1010; doi:10.1107/S0108270195013096

data_2004683
_publ_section_title
;
 Bis(4-methoxyphenyl)methano[60]fullerene with a Methano Bridge at the
 6--6-Ring Junction
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1008
_journal_page_last               1010
_journal_paper_doi               10.1107/S0108270195013096
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C75 H14 O2'
_chemical_formula_sum            'C75 H14 O2'
_chemical_formula_weight         946.90
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 101.94(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.323(2)
_cell_length_b                   17.602(4)
_cell_length_c                   9.852(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15
_cell_volume                     1921.1(7)
_computing_cell_refinement       'MAC Science MXC software'
_computing_data_collection       'MAC Science MXC software'
_computing_data_reduction        'MAC Science MXC software'
_computing_molecular_graphics    'CRYSTAN-GM ORTEP (Johnson, 1965)'
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  'CRYSTAN-GM LSQ (Mallinson & Muir, 1985)'
_computing_structure_solution
;SIR (Altomare et al., 1994) in CRYSTAN-GM (Edwards, Gilmore, Mackay &
 Stewart,
1995)
;
_diffrn_measurement_device       'Mac Science MXC18K'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4980
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_density_meas      1.63
_exptl_crystal_density_method    'on a Berman density torsion balance'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.756
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     383
_refine_ls_number_reflns         3003
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.430
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          3003
_reflns_number_total             4093
_reflns_observed_criterion       refl_observed_if_F_>_3_sigma(F)
_cod_data_source_file            as1208.cif
_cod_data_source_block           structure
_cod_original_cell_volume        1921.3(7)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2004683