Formation of distinct iron hydrides <i>via</i> mechanistic divergence in directed C-H Bond activation of aryl ketones, esters and amides.
Garhwal, Subhash; Panda, Jatin; Fridman, Natalia; Karton, Amir; de Ruiter, Graham; Chemical communications (Cambridge, England) 59 (2023) 426–429; doi:10.1039/d2cc04394g

data_7131070
_publ_section_title
;
 Formation of distinct iron hydrides <i>via</i> mechanistic divergence in
 directed C-H Bond activation of aryl ketones, esters and amides.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              426
_journal_page_last               429
_journal_paper_doi               10.1039/d2cc04394g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C40 H59 F Fe N2 O2 P2, C4 H10 O'
_chemical_formula_sum            'C44 H69 F Fe N2 O3 P2'
_chemical_formula_weight         810.80
_chemical_name_common            'Graham178b (Subhash)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled Dec 12 2016 15:38:10 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2022-05-10 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.347(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.180(4)
_cell_length_b                   14.559(5)
_cell_length_c                   13.993(5)
_cell_measurement_reflns_used    4271
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.340
_cell_measurement_theta_min      1.458
_cell_volume                     2273.8(14)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19743
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         1.458
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4271
_refine_ls_number_restraints     315
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0707P)^2^+0.7422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2805
_reflns_number_total             4271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04394g2.cif
_cod_data_source_block           Graham178b
_cod_depositor_comments
'Adding full bibliography for 7131070--7131071.cif.'
_cod_original_cell_volume        2273.7(13)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7131070
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              98764
_shelx_hkl_checksum              8454