C60-Bodipy dyad triplet photosensitizers as organic photocatalysts for photocatalytic tandem oxidation/[3+2] cycloaddition reactions to prepare pyrrolo[2,1-a]isoquinoline
Ling Huang; Jianzhang Zhao; Chem.Commun. 49 (2013) 3751–; doi:10.1039/c3cc41494a

data_7109151
_publ_section_title
;
 C60-Bodipy dyad triplet photosensitizers as organic photocatalysts for
 photocatalytic tandem oxidation/[3+2] cycloaddition reactions to prepare
 pyrrolo[2,1-a]isoquinoline
;
_journal_name_full               Chem.Commun.
_journal_page_first              3751
_journal_paper_doi               10.1039/c3cc41494a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C23 H15 Br N2 O4'
_chemical_formula_weight         463.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.591(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.854(3)
_cell_length_b                   20.136(8)
_cell_length_c                   12.952(5)
_cell_measurement_reflns_used    3085
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.04
_cell_measurement_theta_min      2.71
_cell_volume                     1963.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            13520
_diffrn_reflns_theta_full        31.04
_diffrn_reflns_theta_max         31.04
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+0.8018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                3731
_reflns_number_total             6085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41494a.txt
_cod_data_source_block           zcs1
_cod_original_cell_volume        1963.0(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109151