<i>De novo</i> design of type-l photosensitizer agents based on structure-inherent low triplet energy for hypoxia photodynamic therapy.
Ran, Xiao-Yun; Xia, Wen-Li; Zhang, Li-Na; Yu, Xiao-Qi; Chen, Ping; Xie, Kun-Peng; Zhao, Yu; Yi, Cheng; Li, Kun; Materials horizons 11 (2024) 5589–5599; doi:10.1039/d4mh01167h

data_1572608
_publ_section_title
;
 <i>De novo</i> design of type-l photosensitizer agents based on
 structure-inherent low triplet energy for hypoxia photodynamic therapy.
;
_journal_issue                   22
_journal_name_full               'Materials horizons'
_journal_page_first              5589
_journal_page_last               5599
_journal_paper_doi               10.1039/d4mh01167h
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'Br, C33 H40 N3'
_chemical_formula_sum            'C33 H40 Br N3'
_chemical_formula_weight         558.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-03-21 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                72.277(5)
_cell_angle_beta                 82.974(6)
_cell_angle_gamma                76.606(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9276(17)
_cell_length_b                   11.2557(14)
_cell_length_c                   12.9931(19)
_cell_measurement_reflns_used    3770
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      26.941
_cell_measurement_theta_min      2.433
_cell_volume                     1478.6(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17094
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.941
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0863 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.7821.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0824
_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^)+(0.1601P)^2^+1.0938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3208
_reflns_number_total             5092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01167h2.cif
_cod_data_source_block           mo_yxq_lyz_fe_tmi_0m_a
_cod_depositor_comments
'Adding full bibliography for 1572607--1572609.cif.'
_cod_database_code               1572608
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.608
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C20(H20A,H20B), C30(H30A,H30B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C22(H22),
 C25(H25), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_shelx_res_checksum              74775
_shelx_hkl_checksum              52250
_olex2_submission_special_instructions 'No special instructions were received'