Synthesis, Characterization, and Dehydrogenation Activity of an Iridium Arsenic Based Pincer Catalyst
Brayton, Daniel F.; Beaumont, Paul R.; Fukushima, Erin Y.; Sartain, Hope T.; Morales-Morales, David; Jensen, Craig M.; Organometallics 33 (2014) 5198–; doi:10.1021/om5005034

data_4084382
_publ_section_title
;
 Synthesis, Characterization, and Dehydrogenation Activity of an Iridium
 Arsenic Based Pincer Catalyst
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5198
_journal_paper_doi               10.1021/om5005034
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C22 H41 As2 Ir O2'
_chemical_formula_weight         679.59
_chemical_name_systematic
; 
?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 119.449(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.142(2)
_cell_length_b                   13.214(2)
_cell_length_c                   15.135(3)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.86
_cell_measurement_theta_min      2.18
_cell_volume                     2637.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39465
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.051
_diffrn_reflns_theta_min         2.182
_exptl_absorpt_coefficient_mu    7.567
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.056
_refine_diff_density_max         3.951
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         7826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+8.4778P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6397
_reflns_number_total             7826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5005034_si_002.cif
_cod_data_source_block           jens002a_noh
_cod_depositor_comments          'Adding full bibliography for 4084382.cif.'
_cod_database_code               4084382
_shelx_estimated_absorpt_t_min   0.317
_shelx_estimated_absorpt_t_max   0.677
_shelxl_version_number           2013-2
_shelx_res_checksum              64678
_shelx_hkl_checksum              63117