Regioselective synthesis of fullerene multiadducts via tether-directed 1,3-dipolar cycloaddition.
Zhang, Bolong; White, Jonathan M.; Jones, David J.; Wong, Wallace W. H.; Organic & biomolecular chemistry 13 (2015) 10505–10510; doi:10.1039/c5ob01630d

data_7154699
_publ_section_title
;
 Regioselective synthesis of fullerene multiadducts via tether-directed
 1,3-dipolar cycloaddition.
;
_journal_issue                   42
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              10505
_journal_page_last               10510
_journal_paper_doi               10.1039/c5ob01630d
_journal_volume                  13
_journal_year                    2015
_chemical_formula_sum            'C157 H59 Cl3 N2'
_chemical_formula_weight         2079.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-04 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.530(3)
_cell_length_b                   9.800(2)
_cell_length_c                   26.749(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4591.3(15)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'ADSC quantum 210r'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_laue_measured_fraction_full 0.965
_diffrn_reflns_laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45637
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        23.544
_diffrn_reflns_theta_max         23.544
_diffrn_reflns_theta_min         2.078
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       needle
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.579
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1445
_refine_ls_number_reflns         12986
_refine_ls_number_restraints     2030
_refine_ls_restrained_S_all      1.552
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.1435
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3772
_refine_ls_wR_factor_ref         0.4076
_reflns_Friedel_coverage         0.999
_reflns_friedel_fraction_full    0.966
_reflns_friedel_fraction_max     0.966
_reflns_number_gt                9415
_reflns_number_total             12986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ob01630d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7154699.cif.'
_cod_database_code               7154699
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              66209
_shelx_fab_checksum              27270