Formally Copper(III)-Alkylperoxo Complexes as Models of Possible Intermediates in Monooxygenase Enzymes.
Neisen, Benjamin D.; Gagnon, Nicole L.; Dhar, Debanjan; Spaeth, Andrew D.; Tolman, William B.; Journal of the American Chemical Society 139 (2017) 10220–10223; doi:10.1021/jacs.7b05754

data_4131482
_publ_section_title
;
 Formally Copper(III)-Alkylperoxo Complexes as Models of Possible
 Intermediates in Monooxygenase Enzymes.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10220
_journal_page_last               10223
_journal_paper_doi               10.1021/jacs.7b05754
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'2(C40 H48 Cu N3 O4), 4(C9 H12 O2), 2(C8 H20 N)'
_chemical_formula_sum            'C132 H184 Cu2 N8 O16'
_chemical_formula_weight         2265.94
_chemical_name_common            '[LCu(OOCm)][NEt4]'
_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-2014/7
_cell_angle_alpha                84.759(3)
_cell_angle_beta                 83.894(3)
_cell_angle_gamma                77.729(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8398(9)
_cell_length_b                   19.9194(14)
_cell_length_c                   25.2286(17)
_cell_measurement_reflns_used    25403
_cell_measurement_temperature    150
_cell_measurement_theta_max      150.86
_cell_measurement_theta_min      10.27
_cell_volume                     6253.6(8)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX III Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    Shelxt
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 Photon 100 CMOS'
_diffrn_measurement_method       '\ f and \ w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            111534
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.429
_diffrn_reflns_theta_min         2.276
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.62
_exptl_transmission_factor_min   0.12
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1544
_refine_ls_number_reflns         25403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0719P)^2^+5.4302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21829
_reflns_number_total             25403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b05754_si_004.cif
_cod_data_source_block           16211final-auto
_cod_database_code               4131482
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56975
_shelx_hkl_checksum              92169