Accessing a synthetic Fe<sup>III</sup>Mn<sup>IV</sup> core to model biological heterobimetallic active sites.
Lee, Justin L.; Biswas, Saborni; Ziller, Joseph W.; Bominaar, Emile L.; Hendrich, Michael P.; Borovik, A. S.; Chemical science 15 (2024) 2817–2826; doi:10.1039/d3sc04900k

data_1570597
_publ_section_title
;
 Accessing a synthetic Fe<sup>III</sup>Mn<sup>IV</sup> core to model
 biological heterobimetallic active sites.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2817
_journal_page_last               2826
_journal_paper_doi               10.1039/d3sc04900k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C52 H64 F3 Fe Mn N7 O7 P3 S'
_chemical_formula_weight         1191.86
_chemical_name_systematic        '[(TMTACN)Fe(II)-(OH)-Mn(III)poat]OTf'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-10 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.8210(10)
_cell_angle_beta                 90.3550(9)
_cell_angle_gamma                98.1446(9)
_cell_formula_units_Z            4
_cell_length_a                   14.8784(8)
_cell_length_b                   17.2401(9)
_cell_length_c                   21.4396(11)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.23
_cell_volume                     5443.2(5)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            71737
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.514
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane, methylene chloride'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         24005
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+1.1325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16338
_reflns_number_total             24005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04900k2.cif
_cod_data_source_block           asb628
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570597--1570599.cif.
;
_cod_database_code               1570597
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.935
_exptl_absorpt_special_details
; 
Reflections not merged 
78050 Corrected reflections written to file asb628s.hkl 
Estimated minimum and maximum transmission:  0.6954  0.7457 
The ratio (0.9325) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
;
_shelx_res_checksum              1686