Bioinspired, Multidisciplinary, Iterative Catalyst Design Creates the Highest Performance Peroxidase Mimics and the Field of Sustainable Ultradilute Oxidation Catalysis (SUDOC)
Warner, Genoa R.; Somasundar, Yogesh; Jansen, Kyle C.; Kaaret, Evan Z.; Weng, Cindy; Burton, Abigail E.; Mills, Matthew R.; Shen, Longzhu Q.; Ryabov, Alexander D.; Pros, Gabrielle; Pintauer, Tomislav; Biswas, Saborni; Hendrich, Michael P.; Taylor, Julia A.; Vom Saal, Frederick S.; Collins, Terrence J.; ACS Catalysis 9 (2019) 7023–; doi:10.1021/acscatal.9b01409

data_4514663
_publ_section_title
;
 Bioinspired, Multidisciplinary, Iterative Catalyst Design Creates the
 Highest Performance Peroxidase Mimics and the Field of Sustainable
 Ultradilute Oxidation Catalysis (SUDOC)
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              7023
_journal_paper_doi               10.1021/acscatal.9b01409
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C15 H20 Fe N4 O7 S2, C4 H12 N'
_chemical_formula_sum            'C19 H32 Fe N5 O7 S2'
_chemical_formula_weight         562.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9860(7)
_cell_length_b                   9.3819(6)
_cell_length_c                   21.7658(13)
_cell_measurement_reflns_used    5140
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.3215
_cell_measurement_theta_min      2.364
_cell_volume                     2447.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'ORTEP-3 for Windows (Faruggia, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.779
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_Laue_measured_fraction_full 0.779
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22591
_diffrn_reflns_point_group_measured_fraction_full 0.779
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.116
_diffrn_reflns_theta_min         1.699
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   0.966
_exptl_transmission_factor_min   0.808
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.627
_refine_ls_hydrogen_treatment    constr.
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.627
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0415
_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^)+(0.1000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2596
_reflns_number_total             4303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b01409_si_002.cif
_cod_data_source_block           GP_GW_Sample1M_0m
_cod_original_formula_sum        'C19 H32 Fe N5 O7 S2 '
_cod_database_code               4514663
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2013-2
_shelx_res_checksum              71723
_shelx_hkl_checksum              92869