Synthesis of a green [60]fullerene derivative through cage-opening reactions
Liangbing Gan; Shuming Liu; Yuanhua Shao; Chem.Commun. 48 (2012) 2531–; doi:10.1039/c2cc17164c

data_7107412
_publ_section_title
;
 Synthesis of a green [60]fullerene derivative through cage-opening
 reactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              2531
_journal_paper_doi               10.1039/c2cc17164c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C83.5 H31 Cl10.5 N2 O7.13'
_chemical_formula_weight         1548.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.086(6)
_cell_angle_beta                 88.761(7)
_cell_angle_gamma                72.662(6)
_cell_formula_units_Z            2
_cell_length_a                   14.802(3)
_cell_length_b                   15.015(2)
_cell_length_c                   15.464(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3164.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24270
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.8574
_exptl_absorpt_correction_T_min  0.8324
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1563
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.949
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         11502
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.983
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.1281
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3187
_refine_ls_wR_factor_ref         0.3325
_reflns_number_gt                9743
_reflns_number_total             11502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17164c.txt
_cod_data_source_block           sa1287
_cod_original_cell_volume        3164.5(9)
_cod_original_formula_sum        'C83.50 H31 Cl10.50 N2 O7.13'
_cod_database_code               7107412