Tuneable phosphorescence and singlet oxygen production of bridged ethers <i>via</i> chalcogen variation and photocyclisation.
Schmiedtchen, Marco; Thulaseedharan Nair Sailaja, Sidharth; Lorberg, Rick Y.; Wölper, Christoph; Galstyan, Anzhela; Voskuhl, Jens; Chemical communications (Cambridge, England) 61 (2025) 18810–18813; doi:10.1039/d5cc05206h

data_7135109
_publ_section_title
;
 Tuneable phosphorescence and singlet oxygen production of bridged ethers
 <i>via</i> chalcogen variation and photocyclisation.
;
_journal_issue                   95
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18810
_journal_page_last               18813
_journal_paper_doi               10.1039/d5cc05206h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C29 H20 N2 O3 S2 Se2'
_chemical_formula_weight         666.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-07-29 deposited with the CCDC.	2025-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.605(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7891(7)
_cell_length_b                   14.1638(17)
_cell_length_c                   32.308(4)
_cell_measurement_reflns_used    9591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      80.46
_cell_measurement_theta_min      2.74
_cell_volume                     2640.6(6)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            70710
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         83.223
_diffrn_reflns_theta_min         2.744
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    5.274
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.233
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0610
_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^)+33.0321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5065
_reflns_number_total             5619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05206h2.cif
_cod_data_source_block           ev_248m
_cod_depositor_comments
'Adding full bibliography for 7135109--7135115.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7135109
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.199
_shelx_estimated_absorpt_t_max   0.825
_exptl_absorpt_special_details
;
 Crystal faces:

     H       K       L      d(mm)

   0.000   1.000   1.000   0.10300
  -1.000   1.000   0.000   0.17100
  -1.000  -1.000  -1.000   0.17000
   0.000   1.000   0.000   0.11000
   1.000  -1.000   1.000   0.20500
   0.000  -1.000   1.000   0.07100
  -1.000   0.000   0.000   0.17100
   1.000   0.000   0.000   0.22400
   0.000   0.000  -1.000   0.01900
   0.000   0.000   1.000   0.01400
;
_shelx_res_checksum              58903
_shelx_hkl_checksum              72570