Unprecedented Copper(II) Complex with a Topoquinone-like Moiety as a Structural and Functional Mimic for Copper Amine Oxidase: Role of Copper(II) in the Genesis and Amine Oxidase Activity
Jangir, Ritambhara; Ansari, Mursaleem; Kaleeswaran, Dhananjayan; Rajaraman, Gopalan; Palaniandavar, Mallayan; Murugavel, Ramaswamy; ACS Catalysis  (2019) 10940–; doi:10.1021/acscatal.9b02326

data_4515242
_publ_section_title
;
 Unprecedented Copper(II) Complex with a Topoquinone-like Moiety as a
 Structural and Functional Mimic for Copper Amine Oxidase: Role of
 Copper(II) in the Genesis and Amine Oxidase Activity
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              10940
_journal_paper_doi               10.1021/acscatal.9b02326
_journal_year                    2019
_chemical_formula_moiety         'C42 H50 Cu N2 O2'
_chemical_formula_sum            'C42 H50 Cu N2 O2'
_chemical_formula_weight         678.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   21.901(14)
_cell_length_b                   24.944(16)
_cell_length_c                   29.952(18)
_cell_measurement_reflns_used    3106
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      6.50
_cell_volume                     16363(18)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1695
_diffrn_reflns_av_unetI/netI     0.1507
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17809
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        59.972
_diffrn_reflns_theta_max         59.972
_diffrn_reflns_theta_min         7.101
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       block
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.1263
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1802P)^2^+161.4420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3451
_refine_ls_wR_factor_ref         0.3622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2407
_reflns_number_total             3030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b02326_si_002.cif
_cod_data_source_block           RJ973
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4515242
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              41741
_shelx_hkl_checksum              63548
_shelx_fab_checksum              76459