Synthesis and Characterization of PBP Pincer Iridium Complexes and Their Application in Alkane Transfer Dehydrogenation
Shih, Wei-Chun; Ozerov, Oleg V.; Organometallics 36 (2016) 228–; doi:10.1021/acs.organomet.6b00762

data_4089138
_publ_section_title
;
 Synthesis and Characterization of PBP Pincer Iridium Complexes and Their
 Application in Alkane Transfer Dehydrogenation
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              228
_journal_paper_doi               10.1021/acs.organomet.6b00762
_journal_volume                  36
_journal_year                    2016
_chemical_formula_sum            'C24 H40 B Ir P2'
_chemical_formula_weight         593.51
_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   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 106.6620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5629(12)
_cell_length_b                   13.7995(15)
_cell_length_c                   16.2002(17)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.36
_cell_volume                     2476.4(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31243
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.754
_diffrn_reflns_theta_min         1.838
_exptl_absorpt_coefficient_mu    5.529
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+0.3316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5658
_reflns_number_total             6702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00762_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4089138
_shelx_estimated_absorpt_t_min   0.327
_shelx_estimated_absorpt_t_max   0.809
_shelxl_version_number           2014-1
_shelx_res_checksum              16991
_shelx_hkl_checksum              23279