Boron complexes of π-extended nitroxide ligands exhibiting three-state redox processes and near-infrared-II (NIR-II) absorption properties.
Nakamura, Marika; Hyakutake, Risa; Morisako, Shogo; Sasamori, Takahiro; Mizuhata, Yoshiyuki; Tokitoh, Norihiro; Nakashima, Kouichi; Fukumoto, Hiroki; Agou, Tomohiro; Dalton transactions (Cambridge, England : 2003) 51 (2022) 13675–13680; doi:10.1039/d2dt02545k

data_7711306
_publ_section_title
;
 Boron complexes of \p-extended nitroxide ligands exhibiting three-state
 redox processes and near-infrared-II (NIR-II) absorption properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13675
_journal_page_last               13680
_journal_paper_doi               10.1039/d2dt02545k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C41 H38 B F10 N3 O'
_chemical_formula_sum            'C41 H38 B F10 N3 O'
_chemical_formula_weight         789.55
_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_method           SHELXL-2019/2
_audit_update_record
;
2022-08-24 deposited with the CCDC.	2022-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                95.144(2)
_cell_angle_beta                 100.083(2)
_cell_angle_gamma                96.151(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8688(5)
_cell_length_b                   10.8972(6)
_cell_length_c                   18.0044(9)
_cell_measurement_reflns_used    21463
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.497
_cell_measurement_theta_min      1.989
_cell_volume                     1883.69(17)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39509
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.891
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,  
J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0683P)^2^+1.1734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6772
_reflns_number_total             8650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02545k2.cif
_cod_data_source_block           Neutral_(tBuPh)2N_C6F5_2
_cod_database_code               7711306
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              24819
_shelx_hkl_checksum              49508