Bridge Editing of Spin-Flip Emitters gives Insight into Excited State Energies and Dynamics
Reichenauer, Florian; Naumann, Robert; Förster, Christoph; Kitzmann, Winald Robert Robert; Reponen, Antti-Pekka M.; Feldmann, Sascha; Heinze, Katja; Chemical Science  (2024) –; doi:10.1039/D4SC05860G

data_1573082
_publ_section_title
;
 Bridge Editing of Spin-Flip Emitters gives Insight into Excited State
 Energies and Dynamics
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC05860G
_journal_year                    2024
_chemical_formula_sum            'C15 H11 N3 S2'
_chemical_formula_weight         297.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-30 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.378(3)
_cell_length_b                   9.0617(18)
_cell_length_c                   12.393(3)
_cell_measurement_reflns_used    7272
_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      3.34
_cell_volume                     1369.0(6)
_computing_cell_refinement       'STOE X-AREA'
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_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.841
_diffrn_reflns_theta_min         3.338
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.8808
_exptl_absorpt_correction_T_min  0.7687
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   STOE
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       Block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.820
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.480
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0507P)^2^+1.4766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1433
_reflns_number_total             1621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05860g3.cif
_cod_data_source_block           frbptp
_cod_original_cell_volume        1369.0(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1573082
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.838
_shelx_res_checksum              42613
_shelx_hkl_checksum              43096