The bridge towards a more stable and active side-on-peroxido (Cu<sub>2</sub><sup>II</sup>(µ-η<sup>2</sup>:η<sup>2</sup>-O<sub>2</sub>)) complex as a tyrosinase model system.
Dalhoff, Rosalie; Schmidt, Regina; Steeb, Lena; Rabatinova, Kristina; Witte, Matthias; Teeuwen, Simon; Benjamaâ, Salim; Hüppe, Henrika; Hoffmann, Alexander; Herres-Pawlis, Sonja; Faraday discussions 244 (2023) 134–153; doi:10.1039/d2fd00162d

data_1568169
_publ_section_title
;
 The bridge towards a more stable and active side-on-peroxido
 (Cu<sub>2</sub><sup>II</sup>(&#xb5;-&#x3b7;<sup>2</sup>:&#x3b7;<sup>2</sup>-O<sub>2</sub>))
 complex as a tyrosinase model system.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              134
_journal_page_last               153
_journal_paper_doi               10.1039/d2fd00162d
_journal_volume                  244
_journal_year                    2023
_chemical_formula_moiety         'C42 H56 Cu2 I2 N10 [+ 1 C H2 Cl2]'
_chemical_formula_sum            'C42 H56 Cu2 I2 N10'
_chemical_formula_weight         1081.84
_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-2018/3
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.35(2)
_cell_angle_beta                 93.73(2)
_cell_angle_gamma                92.86(2)
_cell_formula_units_Z            4
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_cell_length_b                   17.074(15)
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_cell_measurement_reflns_used    3911
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.29
_cell_volume                     4823(7)
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_computing_data_reduction        'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  'multilayer optics'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1692
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            16413
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_max         24.755
_diffrn_reflns_theta_min         1.144
_diffrn_source                   microsource
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_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4639
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_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colorless
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_exptl_crystal_size_mid          0.160
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+10.2265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11396
_reflns_number_total             16413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2fd00162d2.cif
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_cod_depositor_comments
'Adding full bibliography for 1568167--1568173.cif.'
_cod_database_code               1568169
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.794
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              85647
_shelx_fab_checksum              75204