Photochemical site-selective synthesis of [70]methanofullerenes.
Vidal, Sara; Izquierdo, Marta; Law, Wai Kit; Jiang, Kui; Filippone, Salvatore; Perles, Josefina; Yan, He; Martín, Nazario; Chemical communications (Cambridge, England) 52 (2016) 12733–12736; doi:10.1039/c6cc06072b

data_7124994
_publ_section_title
;
 Photochemical site-selective synthesis of [70]methanofullerenes.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12733
_journal_page_last               12736
_journal_paper_doi               10.1039/c6cc06072b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C95 H34 O2'
_chemical_formula_weight         1207.22
_chemical_name_common            70DPM6
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-07-15 deposited with the CCDC.
2016-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.171(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8278(4)
_cell_length_b                   30.7175(14)
_cell_length_c                   16.9665(7)
_cell_measurement_reflns_used    3862
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      17.5410
_cell_measurement_theta_min      2.3376
_cell_volume                     5516.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.1279
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65373
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'intense green'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.787
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         10116
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.3909
_refine_ls_R_factor_gt           0.2609
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.6130P)^2^+3.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6744
_refine_ls_wR_factor_ref         0.7616
_reflns_number_gt                4070
_reflns_number_total             10116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc06072b2.cif
_cod_data_source_block           70DPM6
_cod_database_code               7124994
_shelx_res_checksum              77396