Identifying and Rationalizing the Conditions for the Isomerization of 1,5-Cyclooctadiene in Iridium Complexes by Experimental and Theoretical Mechanistic Studies
Raible, Benjamin; Gierz, Verena; Kunz, Doris; Organometallics 34 (2015) 2018–; doi:10.1021/acs.organomet.5b00267

data_4085783
_publ_section_title
;
 Identifying and Rationalizing the Conditions for the Isomerization of
 1,5-Cyclooctadiene in Iridium Complexes by Experimental and Theoretical
 Mechanistic Studies
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2018
_journal_paper_doi               10.1021/acs.organomet.5b00267
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C24 H31 F3 Ir N4 O2, F6 P'
_chemical_formula_sum            'C24 H31 F9 Ir N4 O2 P'
_chemical_formula_weight         801.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-03-12 # Formatted by publCIF
;
_cell_angle_alpha                100.9240(10)
_cell_angle_beta                 100.4980(10)
_cell_angle_gamma                113.8930(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3868(2)
_cell_length_b                   11.0066(2)
_cell_length_c                   15.4792(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1374.69(5)
_computing_cell_refinement       saint
_computing_data_collection       cosmo
_computing_data_reduction        saint
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    shelxs
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SMART APEX II DUO'
_diffrn_measurement_method       omega/phi-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46639
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.698
_diffrn_reflns_theta_min         2.117
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.007
_exptl_absorpt_correction_T_max  0.9059
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8459
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0164P)^2^+1.0568P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7418
_reflns_number_total             8459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00267_si_002.cif
_cod_data_source_block           compd7a
_cod_depositor_comments
'Adding full bibliography for 4085781--4085783.cif.'
_cod_original_cell_volume        1374.68(5)
_cod_database_code               4085783
_shelx_estimated_absorpt_t_min   0.562
_shelx_estimated_absorpt_t_max   0.877
_shelxl_version_number           2013-2
_shelx_res_checksum              1033
_shelx_hkl_checksum              31976