Chromophore-Supported Structural and Functional Model of Dinuclear Copper Enzymes, for Facilitating Mechanism of Action Studies
Chen, Qiu-Cheng; Fridman, Natalia; Tumanskii, Boris L.; Gross, Zeev; Chemical Science  (2021) –; doi:10.1039/D1SC02593G

data_1564338
_publ_section_title
;
 Chromophore-Supported Structural and Functional Model of Dinuclear Copper
 Enzymes, for Facilitating Mechanism of Action Studies
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02593G
_journal_year                    2021
_chemical_formula_moiety         'C54 H21 F20 N5 Pd2, C7 H16'
_chemical_formula_sum            'C61 H37 F20 N5 Pd2'
_chemical_formula_weight         1432.75
_chemical_name_common            'Gross222b (Chosen)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc24wl6v
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-25 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.406(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.504(3)
_cell_length_b                   21.031(3)
_cell_length_c                   16.726(3)
_cell_measurement_reflns_used    5355
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.108
_cell_measurement_theta_min      1.526
_cell_volume                     6074.5(17)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23168
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.108
_diffrn_reflns_theta_max         25.108
_diffrn_reflns_theta_min         1.526
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       plate
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5355
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0853P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4626
_reflns_number_total             5355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc02593g2.cif
_cod_data_source_block           Gross222b
_cod_original_cell_volume        6074.5(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564338
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              78930