Pushing the limits of electron donation for <i>cis</i>-chelating ligands <i>via</i> an alliance of phosphonium ylide and anionic abnormal NHC.
El Kadiri, Mustapha; Cherradi, Abdelhaq; Filippov, Oleg A.; Duhayon, Carine; César, Vincent; Shubina, Elena S.; Lahcini, Mohammed; Valyaev, Dmitry A.; Canac, Yves; Chemical communications (Cambridge, England) 61 (2025) 2778–2781; doi:10.1039/d4cc06177b

data_7134130
_publ_section_title
;
 Pushing the limits of electron donation for <i>cis</i>-chelating ligands
 <i>via</i> an alliance of phosphonium ylide and anionic abnormal NHC.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2778
_journal_page_last               2781
_journal_paper_doi               10.1039/d4cc06177b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C48 H47 Mn N2 O2 P, C F3 O3 S'
_chemical_formula_sum            'C49 H47 F3 Mn N2 O5 P S'
_chemical_formula_weight         918.88
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-12-16T18:43:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-01-06 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.0470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.6370(2)
_cell_length_b                   8.08020(10)
_cell_length_c                   35.4557(3)
_cell_measurement_reflns_used    50982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.91
_cell_measurement_theta_min      2.90
_cell_volume                     8764.76(14)
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2021)'
_computing_data_collection
'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            142973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         4.448
_exptl_absorpt_coefficient_mu    3.765
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       plate
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         17843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+8.6851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0
_reflns_number_gt                14317
_reflns_number_total             17843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06177b2.cif
_cod_data_source_block           complex_[3a](OTf)
_cod_depositor_comments
'Adding full bibliography for 7134129--7134130.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C48 H47 Mn N2 O2 P, C F3 O3 S'
_cod_database_code               7134130
_shelx_res_checksum              74979