Reactivity of a Mononuclear Iridium(I) Species Bearing a Terminal Phosphido Fragment Embedded in a Triphosphorus Ligand
Yann Gloaguen; Wesley Jacobs; Bas de Bruin; Martin Lutz; Jarl Ivar van der Vlugt; Inorganic Chemistry 52 (2013) 1682–1684; doi:10.1021/ic302301h

data_4333868
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
 Reactivity of a Mononuclear Iridium(I) Species Bearing a Terminal
 Phosphido Fragment Embedded in a Triphosphorus Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1682
_journal_page_last               1684
_journal_paper_doi               10.1021/ic302301h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C44 H43 B Ir P3, 3(C6 H6)'
_chemical_formula_sum            'C62 H61 B Ir P3'
_chemical_formula_weight         1102.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.925(3)
_cell_angle_beta                 99.159(2)
_cell_angle_gamma                98.728(1)
_cell_formula_units_Z            2
_cell_length_a                   10.4723(9)
_cell_length_b                   15.6956(12)
_cell_length_c                   16.7572(12)
_cell_measurement_reflns_used    50230
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.56
_cell_volume                     2543.6(3)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, SADABS-2008/1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53844
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.759
_exptl_absorpt_correction_T_max  0.7094
_exptl_absorpt_correction_T_min  0.3457
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         11705
_refine_ls_number_restraints     1029
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0132
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+1.3064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0319
_refine_ls_wR_factor_ref         0.0322
_reflns_number_gt                11314
_reflns_number_total             11705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic302301h_si_002_3.cif
_cod_data_source_block           l0341a
_cod_database_code               4333868