Excited state energy landscape of phosphorescent group 14 complexes.
Sikora, Philipp; Naumann, Robert; Förster, Christoph; Heinze, Katja; Chemical science 14 (2023) 2489–2500; doi:10.1039/d2sc06984a

data_1568352
_publ_section_title
;
 Excited state energy landscape of phosphorescent group 14 complexes.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2489
_journal_page_last               2500
_journal_paper_doi               10.1039/d2sc06984a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C34 H34 N6 O2 Sn2'
_chemical_formula_weight         796.05
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-05 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.389(3)
_cell_length_b                   8.8015(18)
_cell_length_c                   23.005(9)
_cell_measurement_reflns_used    29598
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.49
_cell_volume                     3050.6(15)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area X-Red 1.65.2.0 (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 0.995
_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  0.0177
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13572
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.902
_diffrn_reflns_theta_min         2.484
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_correction_T_min  0.5064
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.919
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_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0306P)^2^+17.2084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3493
_reflns_number_total             3638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06984a3.cif
_cod_data_source_block           snbpep_dioxane
_cod_depositor_comments
'Adding full bibliography for 1568352--1568353.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1568352
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.347
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              96435