Lewis Acid-induced change from four- to two-electron reduction of dioxygen catalyzed by copper complexes using scandium triflate.
Kakuda, Saya; Rolle, Clarence J.; Ohkubo, Kei; Siegler, Maxime A.; Karlin, Kenneth D.; Fukuzumi, Shunichi; Journal of the American Chemical Society 137 (2015) 3330–3337; doi:10.1021/ja512584r

data_4123483
_publ_section_title
;
 Lewis Acid-induced change from four- to two-electron reduction of
 dioxygen catalyzed by copper complexes using scandium triflate.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3330
_journal_page_last               3337
_journal_paper_doi               10.1021/ja512584r
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         '3(C27 H27 Cu N3 O2), 6(Cl O4), 7(C3 H6 O)'
_chemical_formula_sum            'C102 H123 Cl6 Cu3 N9 O37'
_chemical_formula_weight         2470.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_cell_measurement_reflns_used    40133
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_cell_volume                     11000.8(3)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
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_diffrn_reflns_limit_l_min       -45
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.892
_diffrn_reflns_theta_min         3.793
_exptl_absorpt_coefficient_mu    2.760
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.474
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             5132
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         21523
_refine_ls_number_restraints     746
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+7.1515P]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19284
_reflns_number_total             21523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja512584r_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 4123483.cif.'
_cod_database_code               4123483
_shelxl_version_number           2013-2
_shelx_res_checksum              52161
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