A three-dimensional BODIPY-iron(iii) compound with improved H<sub>2</sub>O<sub>2</sub>-response for NIR-II photoacoustic imaging guided chemodynamic/photothermal therapy.
Ou, Changjin; Zhang, Yewei; Ge, Wei; Zhong, Liping; Huang, Yong; Si, Weili; Wang, Wenjun; Zhao, Yongxiang; Dong, Xiaochen; Chemical communications (Cambridge, England) 56 (2020) 6281–6284; doi:10.1039/d0cc01164a

data_7126425
_publ_section_title
;
 A three-dimensional BODIPY-iron(iii) compound with improved
 H<sub>2</sub>O<sub>2</sub>-response for NIR-II photoacoustic imaging
 guided chemodynamic/photothermal therapy.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6281
_journal_page_last               6284
_journal_paper_doi               10.1039/d0cc01164a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C33 H27 B F2 N2 O4, C6 H11 N O'
_chemical_formula_sum            'C39 H38 B F2 N3 O5'
_chemical_formula_weight         677.53
_chemical_name_common            BODIPY
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-08-30
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_audit_update_record
;
2019-08-30 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                113.934(4)
_cell_angle_beta                 105.531(5)
_cell_angle_gamma                98.396(5)
_cell_formula_units_Z            2
_cell_length_a                   11.152(2)
_cell_length_b                   12.967(3)
_cell_length_c                   13.780(3)
_cell_measurement_reflns_used    2704
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.26
_cell_volume                     1679.9(6)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.26
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7570
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.734
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5565
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.0991
_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^)+(0.0395P)^2^+4.4029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3184
_reflns_number_total             5565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01164a2.cif
_cod_data_source_block           111
_cod_depositor_comments          'Adding full bibliography for 7126425.cif.'
_cod_database_code               7126425
_shelx_shelxl_version_number     2016/6
_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. Restrained distances
 O2-H2 = O1-H1 = O3-H3 = O4-H4
 0.87 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14), C17(H17), C19(H19),
 C20(H20), C22(H22), C23(H23), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C27(H27A,H27B,H27C)
;
_shelx_res_checksum              70471
_olex2_submission_special_instructions 'No special instructions were received'