Synthesis of Novel Terminal Iridium Phosphinidene Complexes
Termaten, Arjan T.; Nijbacker, Tom; Schakel, Marius; Lutz, Martin; Spek, Anthony L.; Lammertsma, Koop; Organometallics 21 (2002) 3196–; doi:10.1021/om020062t

data_4076806
_publ_section_title
;
 Synthesis of Novel Terminal Iridium Phosphinidene Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3196
_journal_paper_doi               10.1021/om020062t
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C29 H44 Ir O P'
_chemical_formula_sum            'C29 H44 Ir O P'
_chemical_formula_weight         631.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0642(1)
_cell_length_b                   14.7379(1)
_cell_length_c                   10.5269(1)
_cell_measurement_reflns_used    89310
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      1.02
_cell_volume                     2802.56(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            75667
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    4.839
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         5.666
_refine_diff_density_min         -2.308
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         8861
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                6216
_reflns_number_total             8861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om020062t.cif
_cod_data_source_block           s2468c
_cod_database_code               4076806