Effect of Carboxylate Ligands on Alkane Dehydrogenation with (dmPhebox)Ir Complexes
Yuan, Hongmei; Brennessel, William W.; Jones, William D.; ACS Catalysis 8 (2018) 2326–; doi:10.1021/acscatal.7b04057

data_4514394
_publ_section_title
;
 Effect of Carboxylate Ligands on Alkane Dehydrogenation with (dmPhebox)Ir
 Complexes
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              2326
_journal_paper_doi               10.1021/acscatal.7b04057
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C24 H33 Ir N2 O6'
_chemical_formula_sum            'C24 H33 Ir N2 O6'
_chemical_formula_weight         637.72
_chemical_name_common            jonhy07
_chemical_name_systematic        M(e2PheBox)Ir(O2CEt)2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 113.7260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   14.1793(11)
_cell_length_b                   34.531(3)
_cell_length_c                   16.0684(12)
_cell_measurement_reflns_used    3929
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      31.03
_cell_measurement_theta_min      2.54
_cell_volume                     7202.5(10)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016b)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            224861
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        31.506
_diffrn_reflns_theta_max         31.555
_diffrn_reflns_theta_min         1.179
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.603
_exptl_absorpt_correction_T_max  0.1199
_exptl_absorpt_correction_T_min  0.0663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.007
_refine_diff_density_min         -2.685
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         24060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+3.5669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15730
_reflns_number_total             24060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs7b04057_si_002.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 4514394--4514397.cif.'
_cod_original_cell_volume        7202.6(9)
_cod_database_code               4514394
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.213
_shelx_estimated_absorpt_t_max   0.267
_shelx_res_checksum              25664
_shelx_hkl_checksum              19744