Hot-exciton harvesting via through-space single-molecule based white-light emission and optical waveguides
Barman, Debasish; Annadhasan, Mari; Chandrasekar, Rajadurai; Iyer, Parameswar Krishnan; Chemical Science  (2022) –; doi:10.1039/D2SC02172B

data_1567282
_publ_section_title
;
 Hot-exciton harvesting via through-space single-molecule based
 white-light emission and optical waveguides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC02172B
_journal_year                    2022
_chemical_formula_sum            'C38 H31 N3 O S2'
_chemical_formula_weight         609.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-03 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.9226(8)
_cell_length_b                   6.21340(10)
_cell_length_c                   11.8600(2)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.685
_cell_measurement_theta_min      2.273
_cell_volume                     3015.62(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18331
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        66.297
_diffrn_reflns_theta_max         66.297
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    1.883
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 1732 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0417P)^2^+3.3133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    0.871
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                4494
_reflns_number_total             4964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc02172b6.cif
_cod_data_source_block           BT2O6Cz
_cod_database_code               1567282
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              65765