Sulfur oxidation states manipulate excited state electronic configurations for constructing highly efficient organic type I photosensitizers.
Gong, Jianye; Wang, Xiaopeng; Zhang, Weijing; Wu, Yifan; Li, Kai; Sha, Renmanduhu; Liu, Lingxiu; Li, Chunbin; Feng, Lina; Jiang, Guoyu; Wang, Jianguo; Tang, Ben Zhong; Chemical science 15 (2024) 13001–13010; doi:10.1039/d4sc03039g

data_1572142
_publ_section_title
;
 Sulfur oxidation states manipulate excited state electronic
 configurations for constructing highly efficient organic type I
 photosensitizers.
;
_journal_issue                   32
_journal_name_full               'Chemical science'
_journal_page_first              13001
_journal_page_last               13010
_journal_paper_doi               10.1039/d4sc03039g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C48 H34 N2 O S'
_chemical_formula_sum            'C48 H34 N2 O S'
_chemical_formula_weight         686.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-13 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.757(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3196(16)
_cell_length_b                   17.8821(17)
_cell_length_c                   14.0725(16)
_cell_measurement_reflns_used    1379
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      23.9300
_cell_measurement_theta_min      2.1150
_cell_volume                     3484.6(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -95.00  77.00   1.00   10.00    --  -11.35   0.00-120.00  172
  2  \w     67.00  93.00   1.00   10.00    --   11.90-178.00 120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0293340500
_diffrn_orient_matrix_UB_12      0.0310760500
_diffrn_orient_matrix_UB_13      -0.0044695000
_diffrn_orient_matrix_UB_21      -0.0049263500
_diffrn_orient_matrix_UB_22      0.0141003500
_diffrn_orient_matrix_UB_23      0.0456118000
_diffrn_orient_matrix_UB_31      0.0416922500
_diffrn_orient_matrix_UB_32      -0.0202186500
_diffrn_orient_matrix_UB_33      0.0248504000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7718
_diffrn_reflns_point_group_measured_fraction_full 0.790
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.140
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 816 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     437
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+7.5162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.578
_reflns_Friedel_fraction_full    0.580
_reflns_Friedel_fraction_max     0.580
_reflns_number_gt                3083
_reflns_number_total             4844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc03039g2.cif
_cod_data_source_block           2tpa
_cod_depositor_comments
'Adding full bibliography for 1572140--1572142.cif.'
_cod_database_code               1572142
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 S1, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
S1 \\sim O1: within 2A with sigma of 0.0002 and sigma for terminal atoms of
0.0004 within 2A
Uanis(S1) = Uanis(O1)
4. Rigid body (RIGU) restrains
 C29, S1, O1, C22, C30, C21, C23, C25, C20, H23, C24, C26, C28, H29, C19, H20,
 H24, H26, C27, H28, C16, C31, C15, C17, C32, C36, C14, H15, H17, C18, H32, C33,
  C35, H36, C13, H14, H18, H33, C34, H35, N1, N2, C1, C7, C37, C43, C2, C6, C8,
 C11, C38, C42, C44, C48, H2, C3, C5, H6, H8, C9, H11, C12, H38, C39, C41, H42,
 H44, C45, C47, H48, H3, C4, H5, H9, C10, H12, H39, C40, H41, H45, C46, H47, H4,
  H10, H40, H46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C23(H23), C24(H24),
  C26(H26), C28(H28), C29(H29), C32(H32), C33(H33), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48)
;
_shelx_res_checksum              41186
_shelx_hkl_checksum              50297
_olex2_date_sample_data_collection 2021-12-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.469
_oxdiff_exptl_absorpt_empirical_full_min 0.552