Orthogonally aligned cyclic BODIPY arrays with long-lived triplet excited states as efficient heavy-atom-free photosensitizers
Zhu, Zhaoyang; Zhang, Xue; Guo, Xing; Wu, Qinghua; Li, Zhongxin; Yu, Changjiang; Hao, Erhong; Jiao, Lijuan; Zhao, Jianzhang; Chemical Science  (2021) –; doi:10.1039/D1SC04893G

data_1565135
_publ_section_title
;
 Orthogonally aligned cyclic BODIPY arrays with long-lived triplet excited
 states as efficient heavy-atom-free photosensitizers
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04893G
_journal_year                    2021
_chemical_formula_moiety         '0.05(C72 H60 B3 Cl3 N6 O3)'
_chemical_formula_sum            'C H B Cl N O0.02'
_chemical_formula_weight         73.65
_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_block_doi                 10.5517/ccdc.csd.cc2299wl
_audit_creation_date             2018-12-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-13 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                102.574(2)
_cell_angle_beta                 90.075(2)
_cell_angle_gamma                90.745(2)
_cell_formula_units_Z            44
_cell_length_a                   12.2187(5)
_cell_length_b                   13.6971(5)
_cell_length_c                   20.7232(8)
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.02
_cell_volume                     3384.8(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            140792
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.778
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             1592
_refine_diff_density_max         2.991
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.715
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         15543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.715
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.1224
_refine_ls_shift/su_max          1.230
_refine_ls_shift/su_mean         0.169
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1059P)^2^+2.5699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3463
_refine_ls_wR_factor_ref         0.3693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9541
_reflns_number_total             15543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04893g2.cif
_cod_data_source_block           20181221a
_cod_database_code               1565135
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H55)=Sof(Cl0A)=1-FVAR(1)
 Sof(H57)=Sof(Cl3)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14),
 C18(H18), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C37(H37), C38(H38), C42(H42), C44(H44), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C61(H61), C62(H62),
  C66(H66), C68(H68)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C)
;
_shelx_res_checksum              84222
_olex2_submission_special_instructions 'No special instructions were received'