Excitation-Wavelength-Dependent Light-Induced Electron Transfer and Twisted Intramolecular Charge Transfer in <i>N</i>,<i>N</i>-Bis(4'-<i>tert</i>-butylbiphenyl-4-yl)aniline Functionalized Borondipyrromethenes.
Gangada, Suneel; Ramnagar, Ramya Athira; Sangolkar, Akanksha Ashok; Pawar, Ravinder; Nanubolu, Jagadeesh Babu; Roy, Partha; Giribabu, Lingamallu; Chitta, Raghu; The journal of physical chemistry. A 124 (2020) 9738–9750; doi:10.1021/acs.jpca.0c04789

data_1559497
_publ_section_title
;
 Excitation-Wavelength-Dependent Light-Induced Electron Transfer and
 Twisted Intramolecular Charge Transfer in
 <i>N</i>,<i>N</i>-Bis(4'-<i>tert</i>-butylbiphenyl-4-yl)aniline
 Functionalized Borondipyrromethenes.
;
_journal_issue                   47
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              9738
_journal_page_last               9750
_journal_paper_doi               10.1021/acs.jpca.0c04789
_journal_volume                  124
_journal_year                    2020
_chemical_formula_moiety         'C47 H44 B F2 N3'
_chemical_formula_sum            'C47 H44 B F2 N3'
_chemical_formula_weight         699.66
_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-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.986(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5433(6)
_cell_length_b                   14.4891(7)
_cell_length_c                   20.4970(9)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.447
_cell_measurement_theta_min      2.5265
_cell_volume                     3866.6(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36145
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.145
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0046(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8877
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0620
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5739
_reflns_number_total             8877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c04789_si_002.cif
_cod_data_source_block           KA383_0m
_cod_depositor_comments          'Adding full bibliography for 1559497.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559497
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              60446
_shelx_hkl_checksum              28938