Reactivity of Ir(I)-aminophosphane platforms towards oxidants
Passarelli, Vincenzo; Pérez-Torrente, Jesús J.; Palmese, Marco; Dalton Transactions  (2023) –; doi:10.1039/D3DT02361C

data_7713909
_publ_section_title
;
 Reactivity of Ir(I)-aminophosphane platforms towards oxidants
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02361C
_journal_year                    2023
_chemical_formula_moiety
'C80 H78 I3 Ir2 N4 P4 Si2, C H2 Cl2, C6 H14, P F6'
_chemical_formula_sum            'C87 H94 Cl2 F6 I3 Ir2 N4 P5 Si2'
_chemical_formula_weight         2356.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.342(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.602(9)
_cell_length_b                   18.519(8)
_cell_length_c                   22.985(10)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.214
_cell_measurement_theta_min      2.227
_cell_volume                     8909(7)
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       '\w and \f rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60741
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.158
_exptl_absorpt_coefficient_mu    4.260
_exptl_absorpt_correction_T_max  0.3444
_exptl_absorpt_correction_T_min  0.2500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       prism
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.081
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.123
_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     913
_refine_ls_number_reflns         15721
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+23.6143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12764
_reflns_number_total             15721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02361c3.cif
_cod_data_source_block           7aPF6_vpx166d
_cod_original_cell_volume        8908(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713909
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54179
_shelx_fab_checksum              30632