Unprecedented 1,2-mesityl shift for the synthesis of iridafurans
Talavera, Maria; Gómez, Antonio; Otero, Nicolás; Peña-Gallego, Ángeles; Bolaño, Sandra; Dalton Transactions  (2026) –; doi:10.1039/D5DT02755A

data_7719976
_publ_section_title
;
 Unprecedented 1,2-mesityl shift for the synthesis of iridafurans
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02755A
_journal_year                    2026
_chemical_formula_sum            'C47 H59 Cl2 F6 Ir O P2'
_chemical_formula_weight         1078.98
_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   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-11-13 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.899(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0383(12)
_cell_length_b                   19.3462(13)
_cell_length_c                   18.1476(14)
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.34
_cell_volume                     4573.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            92957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.478
_diffrn_reflns_theta_min         1.885
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_correction_T_min  0.2983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.038
_refine_diff_density_max         2.117
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         11471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+19.1427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8396
_reflns_number_total             11471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02755a1.cif
_cod_data_source_block           32106501_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719976
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.646
_shelx_estimated_absorpt_t_max   0.889
_shelx_res_checksum              72892
_shelx_hkl_checksum              29274