Alkane Dehydrogenation Catalyzed by a Fluorinated Phebox Iridium Complex
Zhou, Xiaoguang; Malakar, Santanu; Dugan, Thomas; Wang, Kun; Sattler, Aaron; Marler, David O.; Emge, Thomas J.; Krogh-Jespersen, Karsten; Goldman, Alan S.; ACS Catalysis 11 (2021) 14194–14209; doi:10.1021/acscatal.1c03562

data_4519178
_publ_section_title
;
 Alkane Dehydrogenation Catalyzed by a Fluorinated Phebox Iridium Complex
;
_journal_issue                   22
_journal_name_full               'ACS Catalysis'
_journal_page_first              14194
_journal_page_last               14209
_journal_paper_doi               10.1021/acscatal.1c03562
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C20 H21 F6 Ir N2 O4'
_chemical_formula_weight         659.59
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.183(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6577(10)
_cell_length_b                   12.0600(11)
_cell_length_c                   17.0706(15)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.11
_cell_measurement_theta_min      2.39
_cell_volume                     2176.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31099
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.573
_diffrn_reflns_theta_min         2.073
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.215
_exptl_absorpt_correction_T_max  0.4954
_exptl_absorpt_correction_T_min  0.2703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .08
_refine_diff_density_max         3.017
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         7922
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0300P)^2^+5.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6924
_reflns_number_total             7922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c03562_si_002.cif
_cod_data_source_block           ircf3pcpHoac_P21n_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4519178
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              22747
_shelx_hkl_checksum              56109