Photomechanochemical control over stereoselectivity in the [2 + 2] photodimerization of acenaphthylene.
Biswas, Sankarsan; Banerjee, Sayan; Shlain, Milan A.; Bardin, Andrey A.; Ulijn, Rein V.; Nannenga, Brent L.; Rappe, Andrew M.; Braunschweig, Adam B.; Faraday discussions 241 (2023) 266–277; doi:10.1039/d2fd00122e

data_1567345
_publ_section_title
;
 Photomechanochemical control over stereoselectivity in the [2&#xa0;+ 2]
 photodimerization of acenaphthylene.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              266
_journal_page_last               277
_journal_paper_doi               10.1039/d2fd00122e
_journal_volume                  241
_journal_year                    2023
_chemical_formula_sum            'C24 H16'
_chemical_formula_weight         304.39
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2brwww
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-21 deposited with the CCDC.	2022-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 92.22(3)
_cell_angle_gamma                90.00(3)
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_cell_length_a                   7.720(2)
_cell_length_b                   4.780(2)
_cell_length_c                   19.850(4)
_cell_measurement_temperature    100(2)
_cell_volume                     731.9(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  Titan_Krios
_diffrn_radiation_type           '300 keV electrons'
_diffrn_radiation_wavelength     0.019687
_diffrn_reflns_av_R_equivalents  0.3186
_diffrn_reflns_av_unetI/netI     0.2345
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         38.509
_diffrn_reflns_theta_min         4.040
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       Micro/Nanocrystals
_exptl_crystal_F_000             137
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.376
_refine_ls_R_factor_all          0.2738
_refine_ls_R_factor_gt           0.2174
_refine_ls_shift/su_max          0.000
_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          0.4281
_refine_ls_wR_factor_ref         0.4720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                750
_reflns_number_total             1348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2fd00122e2.cif
_cod_data_source_block           CUNY2021
_cod_depositor_comments          'Adding full bibliography for 1567345.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1567345
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              97906