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_7135113
_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            'C28 H18 N2 O2 S4'
_chemical_formula_weight         542.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_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                 103.961(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1558(6)
_cell_length_b                   16.8897(16)
_cell_length_c                   12.1311(11)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.14
_cell_measurement_theta_min      2.62
_cell_volume                     1224.0(2)
_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 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0488
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            57861
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.555
_diffrn_reflns_theta_min         2.616
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    3.817
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       tablet
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
; 
 Flack x determined using 2057 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.047(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4817
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.2600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.856
_reflns_Friedel_fraction_max     0.802
_reflns_number_gt                4757
_reflns_number_total             4817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05206h2.cif
_cod_data_source_block           ms_rl03m
_cod_depositor_comments
'Adding full bibliography for 7135109--7135115.cif.'
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7135113
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.449
_shelx_estimated_absorpt_t_max   0.823
_shelx_res_checksum              16985
_shelx_hkl_checksum              54704