Enzyme-inspired catalysts with high activity and selectivity for oxidative polymerization of 2-phenylphenol
Nakano, Akiyuki; Raut, Vivek S.; Asao, Naoki; Ando, Akane; Fujisawa, Kiyoshi; Higashimura, Hideyuki; Catalysis Science & Technology 13 (2023) 4968–4977; doi:10.1039/D3CY00170A

data_1569484
_publ_section_title
;
 Enzyme-inspired catalysts with high activity and selectivity for
 oxidative polymerization of 2-phenylphenol
;
_journal_issue                   17
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              4968
_journal_page_last               4977
_journal_paper_doi               10.1039/D3CY00170A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C18 H39 Cu N3 O4 S'
_chemical_formula_sum            'C18 H39 Cu N3 O4 S'
_chemical_formula_weight         457.13
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-01-28 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.4886(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.2913(2)
_cell_length_b                   16.4105(3)
_cell_length_c                   13.1029(3)
_cell_measurement_reflns_used    12537
_cell_measurement_temperature    178
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     2210.80(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      178
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17191
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.112
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980.00
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.9330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4672
_reflns_number_total             5066
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d3cy00170a2.cif
_cod_data_source_block           tacnCuSO4
_cod_depositor_comments
'Adding full bibliography for 1569484--1569485.cif.'
_cod_database_code               1569484
_shelxl_version_number           2014-3
_shelx_res_checksum              67023