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_1573081
_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            'C33 H24 Cr F9 N6 O14 S3'
_chemical_formula_weight         1047.76
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-29 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.110(3)
_cell_length_b                   13.307(3)
_cell_length_c                   19.705(4)
_cell_measurement_reflns_used    23511
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.39
_cell_volume                     3915.1(15)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area WinXpose 2.0.25.0 (STOE, 2022)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area X-Red 2.3.0.0 (STOE, 2021) 
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31536
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.175
_diffrn_reflns_theta_min         2.395
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  1.09045
_exptl_absorpt_correction_T_min  0.87324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
MULABS
R. H. Blessing, Acta Crystallogr. A 1995, 51, 33-38.
with PLATON
A. L. Spek, Acta Crystallogr. D 2009, 65, 148-155.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       column
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9445
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+9.3398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6425
_reflns_number_total             9445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05860g3.cif
_cod_data_source_block           frcrbpop2
_cod_original_cell_volume        3915.1(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1573081
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              80248
_shelx_hkl_checksum              2135