Unprecedented photochemical rearrangement of an open-cage C60 derivative.
Futagoishi, Tsukasa; Murata, Michihisa; Wakamiya, Atsushi; Murata, Yasujiro; Chemical communications (Cambridge, England) 53 (2017) 1712–1714; doi:10.1039/c6cc10103h

data_7119501
_publ_section_title
;
 Unprecedented photochemical rearrangement of an open-cage C60 derivative.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1712
_journal_page_last               1714
_journal_paper_doi               10.1039/c6cc10103h
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C83 H29 Cl2 N2.36 O4.5'
_chemical_formula_weight         1202.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-19 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.9076(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9364(18)
_cell_length_b                   11.5274(10)
_cell_length_c                   22.498(2)
_cell_measurement_reflns_used    9283
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      0.94
_cell_volume                     4996.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24418
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9860
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2454
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         9283
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+12.2220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                6784
_reflns_number_total             9283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc10103h2.cif
_cod_data_source_block           s17hv
_cod_depositor_comments          'Adding full bibliography for 7119501.cif.'
_cod_original_cell_volume        4996.3(8)
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        'C83 H29 Cl2 N2.36 O4.50'
_cod_database_code               7119501