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_1573083
_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            'C35.5 H27 Cr F9 N7 O9.5 S7'
_chemical_formula_weight         1151.06
_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
_audit_update_record
;
2024-08-29 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.810(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7224(3)
_cell_length_b                   13.3391(3)
_cell_length_c                   22.8690(5)
_cell_measurement_reflns_used    71563
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.95
_cell_measurement_theta_min      2.06
_cell_volume                     4481.17(17)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84775
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.145
_diffrn_reflns_theta_min         2.062
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_correction_T_min  0.0644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13233
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0757P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9804
_reflns_number_total             13233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05860g3.cif
_cod_data_source_block           FR-Cr-bptp1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C35.50 H27 Cr F9 N7 O9.50 S7'
_cod_database_code               1573083
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              88513
_shelx_hkl_checksum              10938