A benzofuran-[<i>b</i>]-fused BODIPY trimer enabled by dual TBET and PET mechanisms for high-performance two-photon fluorescence imaging.
Zuo, Huiquan; Guo, Xing; Guo, Luying; Wu, Qinghua; Wang, Long; Kang, Zhengxin; Wang, Shaozhen; Jiao, Lijuan; Hao, Erhong; Chemical communications (Cambridge, England) 60 (2024) 14854–14857; doi:10.1039/d4cc05446f

data_7133982
_publ_section_title
;
 A benzofuran-[<i>b</i>]-fused BODIPY trimer enabled by dual TBET and PET
 mechanisms for high-performance two-photon fluorescence imaging.
;
_journal_issue                   99
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14854
_journal_page_last               14857
_journal_paper_doi               10.1039/d4cc05446f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C56 H47 B3 F6 N6 O2'
_chemical_formula_sum            'C56 H47 B3 F6 N6 O2'
_chemical_formula_weight         982.42
_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
_audit_creation_date             2024-08-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-09-16 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                79.276(3)
_cell_angle_beta                 85.459(3)
_cell_angle_gamma                89.219(3)
_cell_formula_units_Z            4
_cell_length_a                   11.5461(6)
_cell_length_b                   17.9390(9)
_cell_length_c                   26.5942(13)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      67.31
_cell_measurement_theta_min      2.51
_cell_volume                     5395.1(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.4218
_diffrn_reflns_av_unetI/netI     0.1781
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            107648
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        63.685
_diffrn_reflns_theta_max         63.685
_diffrn_reflns_theta_min         2.507
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1337
_refine_ls_number_reflns         17663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.1142
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2820
_refine_ls_wR_factor_ref         0.3104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12203
_reflns_number_total             17663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05446f2.cif
_cod_data_source_block           cu_20230806c_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7133981--7133982.cif.'
_cod_database_code               7133982
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.880
_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.a Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00Z(H00Z), C018(H018), C01E(H01E), C01G(H01G), C01M(H01M),
 C01Q(H01Q), C01T(H01T), C020(H020), C023(H023), C024(H024), C02F(H02F),
 C02I(H02I), C02L(H02L), C02O(H02O), C02U(H02U), C02V(H02V), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C032(H032), C034(H034), C038(H038), C03B(H0AA),
 C03C(H1AA), C03O(H6AA), C03P(H7AA), C040(H040)
2.b Idealised Me refined as rotating group:
 C02M(H02D,H02E,H02G), C02N(H02H,H02J,H02K), C02R(H02A,H02B,H02C), C033(H03Z,H,
 HA), C035(H03A,H03B,H03C), C037(H03,HB,HC), C039(H03D,H03E,H03F), C03A(H03G,
 H03H,H03I), C03G(H03J,H03K,H03L), C03H(H2AA,HD,HE), C03K(H3AA,HF,HG),
 C03L(H4AA,HH,HI), C03M(H5AA,HJ,HK), C03Q(H03M,H03N,H03O), C03R(H8AA,HL,HM),
 C03S(H03P,H03Q,H03R), C03W(H03S,H03T,H03U), C03X(H03V,H03W,H03X), C03Y(H03Y,HN,
 HO), C03Z(H9AA,HP,HQ), C041(H04A,H04B,H04C), C042(H04D,H04E,H04F)
;
_shelx_res_checksum              21010
_shelx_hkl_checksum              67409
_shelx_fab_checksum              58499
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'