Non-innocent redox behavior of CuII–p-dimethylaminophenolate complexes: formation and characterization of the CuI–phenoxyl radical species
Shima, Yuto; Suzuki, Takashi; Abe, Hitoshi; Yajima, Tatsuo; Mori, Seiji; Shimazaki, Yuichi; Chemical Communications  (2022) –; doi:10.1039/D2CC01409B

data_7130069
_publ_section_title
;
 Non-innocent redox behavior of CuII--p-dimethylaminophenolate complexes:
 formation and characterization of the CuI--phenoxyl radical species
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01409B
_journal_year                    2022
_chemical_formula_moiety         'C59 H81 B3 Cl10 Cu2 F12 N8 O3'
_chemical_formula_sum            'C59 H81 B3 Cl10 Cu2 F12 N8 O3'
_chemical_formula_weight         1692.37
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-02-22 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                79.492(10)
_cell_angle_beta                 75.784(9)
_cell_angle_gamma                70.683(9)
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_cell_length_b                   14.574(3)
_cell_length_c                   23.160(5)
_cell_measurement_reflns_used    576
_cell_measurement_temperature    133
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      3.71
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_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
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_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35032
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         1.831
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1732.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     874
_refine_ls_number_reflns         16499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0300P)^2^+24.2396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14427
_reflns_number_total             16499
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           201116
_cod_original_cell_volume        3659.6(11)
_cod_database_code               7130069
_shelx_res_checksum              34592
_shelx_fab_checksum              6354