Selective catalytic 2e<sup>-</sup>-oxidation of organic substrates by an Fe<sup>II</sup> complex having an N-heterocyclic carbene ligand in water.
Fujisaki, Hiroto; Ishizuka, Tomoya; Shimoyama, Yoshihiro; Kotani, Hiroaki; Shiota, Yoshihito; Yoshizawa, Kazunari; Kojima, Takahiko; Chemical communications (Cambridge, England) 56 (2020) 9783–9786; doi:10.1039/d0cc03289a

data_7126948
_publ_section_title
;
 Selective catalytic 2e<sup>-</sup>-oxidation of organic substrates by an
 Fe<sup>II</sup> complex having an N-heterocyclic carbene ligand in water.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9783
_journal_page_last               9786
_journal_paper_doi               10.1039/d0cc03289a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C33 H36 Cl4 Fe N6 O14'
_chemical_formula_weight         938.33
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-07-10 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                85.501(6)
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0357
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_diffrn_reflns_Laue_measured_fraction_full 0.976
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_diffrn_reflns_point_group_measured_fraction_full 0.976
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_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(G. M. Sheldrick, 1996)'
_exptl_crystal_colour            orange
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_exptl_crystal_description       platelet
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_refine_ls_R_factor_all          0.1695
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_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^)+(0.0962P)^2^+23.2923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9762
_reflns_number_total             17133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03289a2.cif
_cod_data_source_block           Fuji3
_cod_depositor_comments
'Adding full bibliography for 7126947--7126948.cif.'
_cod_database_code               7126948
_shelx_shelxl_version_number     2017/1
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