Formation and Site-Selective Reactivity of a Nonsymmetric Dinuclear Iridium BisMETAMORPhos Complex
Oldenhof, Sander; Terrade, Frederic G.; Lutz, Martin; van der Vlugt, Jarl Ivar; Reek, Joost N. H.; Organometallics 34 (2015) 3209–; doi:10.1021/acs.organomet.5b00249

data_4085980
_publ_section_title
;
 Formation and Site-Selective Reactivity of a Nonsymmetric Dinuclear
 Iridium BisMETAMORPhos Complex
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3209
_journal_paper_doi               10.1021/acs.organomet.5b00249
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C24 H22 N2 O2 P2 S'
_chemical_formula_weight         464.43
_chemical_name_common            'ligand Ph2PNHSO2NHPPh2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.023(3)
_cell_length_b                   9.7154(9)
_cell_length_c                   9.0650(9)
_cell_measurement_reflns_used    8162
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      28.1821
_cell_measurement_theta_min      3.1314
_cell_volume                     2291.8(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21954
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            'translucent intense white'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2026
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0256P)^2^+2.0935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                1669
_reflns_number_total             2026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00249_si_007.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4085980--4085981.cif.'
_cod_database_code               4085980
_shelx_res_checksum              29942
_shelx_hkl_checksum              71641