A bioinspired model for copper monooxygenase: direct aromatic hydroxylation using O<sub>2</sub>.
Ramasubramanian, Ramamoorthy; Anandababu, Karunanithi; Kumar, Mukesh; Mayilmurugan, Ramasamy; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8788–8799; doi:10.1039/d4dt02079k

data_7718556
_publ_section_title
;
 A bioinspired model for copper monooxygenase: direct aromatic
 hydroxylation using O<sub>2</sub>.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8788
_journal_page_last               8799
_journal_paper_doi               10.1039/d4dt02079k
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C38 H34 Cu2 F6 N6 O8 S2'
_chemical_formula_sum            'C38 H34 Cu2 F6 N6 O8 S2'
_chemical_formula_weight         1007.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-07-19 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3112(4)
_cell_length_b                   17.5527(5)
_cell_length_c                   14.4401(3)
_cell_measurement_reflns_used    3903
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.6120
_cell_measurement_theta_min      3.0600
_cell_volume                     4134.28(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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      293
_diffrn_detector_area_resol_mean 4.1600
_diffrn_detector_type            Titan
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     80.00 107.00   1.00    1.50    --   43.29 126.00-180.00   27
  2  \w     81.00 158.00   1.00    6.00    --  102.90  77.00-180.00   77
  3  \w     55.00  97.00   1.00    1.50    --   43.29-126.00 -30.00   42
  4  \w     29.00 105.00   1.00    6.00    --  102.90 -95.00 120.00   76
  5  \w    126.00 152.00   1.00    6.00    --  102.90   0.00 120.00   26
  6  \w     85.00 112.00   1.00    6.00    --  102.90  45.00 150.00   27
  7  \w     77.00 123.00   1.00    6.00    --  102.90   0.00 120.00   46
  8  \w      7.00  38.00   1.00    1.50    --   43.29-126.00 -30.00   31
  9  \w   -111.00 -79.00   1.00    1.50    --  -43.29 -99.00-180.00   32
 10  \w   -113.00 -84.00   1.00    1.50    --  -43.29-126.00  30.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Titan'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5526
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.046
_diffrn_reflns_theta_min         3.699
_exptl_absorpt_coefficient_mu    2.978
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.641
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3436
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0714
_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^)+(0.1754P)^2^+2.0905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2408
_reflns_Friedel_coverage         0.533
_reflns_Friedel_fraction_full    0.697
_reflns_Friedel_fraction_max     0.649
_reflns_number_gt                3066
_reflns_number_total             3436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02079k2.cif
_cod_data_source_block           rs50b_1
_cod_depositor_comments
'Adding full bibliography for 7718555--7718556.cif.'
_cod_database_code               7718556
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.60(8)
 0.40(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 S1-H2
 1.885818 with sigma of 0.02
 Cu1-H2
 2.761568 with sigma of 0.02
 N2-C9 \\sim N2-C13
 with sigma of 0.01
 C9-C10 \\sim C11-C10 \\sim C12-C11 \\sim C13-C12
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C9 \\sim N2 \\sim C13 \\sim C12 \\sim C11 \\sim C10: within 0.5A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C13) = Uanis(C12)
5.a Ternary CH refined with riding coordinates:
 C6(H6)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;