Quantum chain amplification in nanocrystalline Dewar benzenes by intramolecular sensitization.
Rivera, Edris; Paul, Indrajit; Fajardo, Jr, Javier; Garcia-Garibay, Miguel A; Chemical science 14 (2023) 5802–5810; doi:10.1039/d3sc01074k

data_1568961
_publ_section_title
;
 Quantum chain amplification in nanocrystalline Dewar benzenes by
 intramolecular sensitization.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5802
_journal_page_last               5810
_journal_paper_doi               10.1039/d3sc01074k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C38 H30 O6'
_chemical_formula_sum            'C38 H30 O6'
_chemical_formula_weight         582.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.6512(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1374(5)
_cell_length_b                   10.0281(3)
_cell_length_c                   20.5528(5)
_cell_measurement_reflns_used    8002
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.40
_cell_measurement_theta_min      2.98
_cell_volume                     3069.46(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22595
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.675
_diffrn_reflns_theta_min         2.984
_diffrn_source                   'I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         5724
_refine_ls_number_restraints     510
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0686
_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^)+(0.0293P)^2^+3.7197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4768
_reflns_number_total             5724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01074k2.cif
_cod_data_source_block           cu_gg1817bs
_cod_depositor_comments          'Adding full bibliography for 1568961.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568961
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.967
_shelxl_version_number           2014/6
_shelx_res_checksum              87671