Highly regioselective oxidation of C-H bonds in water using hydrogen peroxide by a cytochrome P450 mimicking iron complex.
Jana, Sandipan; De, Puja; Dey, Chinmay; Dey, Somdatta Ghosh; Dey, Abhishek; Gupta, Sayam Sen; Chemical science 14 (2023) 10515–10523; doi:10.1039/d3sc03495j

data_1569841
_publ_section_title
;
 Highly regioselective oxidation of C-H bonds in water using hydrogen
 peroxide by a cytochrome P450 mimicking iron complex.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              10515
_journal_page_last               10523
_journal_paper_doi               10.1039/d3sc03495j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C27 H23 Cl Fe N5 O4, 2(C8 H20 N)'
_chemical_formula_sum            'C43 H63 Cl Fe N7 O4'
_chemical_formula_weight         833.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-03 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9731(5)
_cell_length_b                   16.3251(5)
_cell_length_c                   37.9097(13)
_cell_measurement_reflns_used    12290
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.543
_cell_measurement_theta_min      2.495
_cell_volume                     8647.7(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            160929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.543
_diffrn_reflns_theta_min         2.495
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.912
_exptl_transmission_factor_min   0.725
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         13215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0427P)^2^+4.4461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12290
_reflns_number_total             13215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03495j2.cif
_cod_data_source_block           s1a
_cod_depositor_comments
'Adding full bibliography for 1569841--1569842.cif.'
_cod_database_code               1569841
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C38(H38A,H38B), C30(H30A,H30B), C40(H40A,H40B), C28(H28A,
 H28B), C32(H32A,H32B), C34(H34A,H34B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C24(H24), C23(H23), C25(H25), C16(H16), C14(H14), C13(H13), C6(H6),
 C15(H15), C22(H22), C7(H7), C8(H8), C10(H10), C9(H9)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C41(H41A,H41B,H41C), C35(H35A,H35B,H35C), C39(H39A,H39B,
 H39C), C20(H20A,H20B,H20C), C43(H43A,H43B,H43C), C4(H4A,H4B,H4C), C33(H33A,
 H33B,H33C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C29(H29A,H29B,H29C)
;
_shelx_res_checksum              64468
_olex2_submission_special_instructions 'No special instructions were received'