Catalytic O<sub>2</sub> activation with synthetic models of α-ketoglutarate dependent oxygenases.
Sánchez-Eguía, Brenda N; Serrano-Plana, Joan; Company, Anna; Costas, Miquel; Chemical communications (Cambridge, England) 56 (2020) 14369–14372; doi:10.1039/d0cc05942k

data_7127756
_publ_section_title
;
 Catalytic O<sub>2</sub> activation with synthetic models of
 \a-ketoglutarate dependent oxygenases.
;
_journal_issue                   92
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14369
_journal_page_last               14372
_journal_paper_doi               10.1039/d0cc05942k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C52 H88 Cl Fe2 N6 O6, Cl O4'
_chemical_formula_sum            'C52 H88 Cl2 Fe2 N6 O10'
_chemical_formula_weight         1139.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-02 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.773(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.832(3)
_cell_length_b                   15.977(3)
_cell_length_c                   30.509(6)
_cell_measurement_reflns_used    5034
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.32
_cell_volume                     6182(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            92149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.644
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.896233
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.050
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         14171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0785
_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^)+(0.0910P)^2^+17.1042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10559
_reflns_number_total             14171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05942k2.cif
_cod_data_source_block           jsl2p150
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7127756
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              50848