Hydrogen-atom and oxygen-atom transfer reactivities of iron(iv)-oxo complexes of quinoline-substituted pentadentate ligands
Munshi, Sandip; Sinha, Arup; Yiga, Solomon; Banerjee, Sridhar; Singh, Reena; Hossain, Md. Kamal; Haukka, Matti; Valiati, Andrei Felipe; Huelsmann, Ricardo Dagnoni; Martendal, Edmar; Peralta, Rosely; Xavier, Fernando; Wendt, Ola F.; Paine, Tapan K.; Nordlander, Ebbe; Dalton Transactions  (2022) –; doi:10.1039/D1DT03381F

data_7709264
_publ_section_title
;
 Hydrogen-atom and oxygen-atom transfer reactivities of iron(iv)-oxo
 complexes of quinoline-substituted pentadentate ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03381F
_journal_year                    2022
_chemical_formula_moiety         'C31 H27 Fe N5 O, 2(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C33 H31 F6 Fe N5 O9 S2'
_chemical_formula_weight         875.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-03 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.150(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0414(10)
_cell_length_b                   13.1870(9)
_cell_length_c                   21.1873(19)
_cell_measurement_reflns_used    2693
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.5860
_cell_measurement_theta_min      3.9460
_cell_volume                     3634.2(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23307
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.031
_diffrn_reflns_theta_min         3.398
_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    5.230
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.2000
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0685
_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^)+(0.0839P)^2^+2.9722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5140
_reflns_number_total             7632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03381f2.cif
_cod_data_source_block           mkh267
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709264
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              90698
_shelx_hkl_checksum              66793