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_4085782
_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         '2(C26 H37 Ir N5), 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C56 H84 F12 Ir2 N10 O P2'
_chemical_formula_weight         1587.67
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-03-17 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 108.524(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8675(3)
_cell_length_b                   18.4547(5)
_cell_length_c                   14.8368(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3081.07(15)
_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 0.999
_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  0.0615
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_laue_measured_fraction_full 0.999
_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       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.514
_diffrn_reflns_theta_min         1.820
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.451
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8555
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       plate
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         9394
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0180P)^2^+0.5462P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7122
_reflns_number_total             9394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00267_si_002.cif
_cod_data_source_block           compd3b
_cod_depositor_comments
'Adding full bibliography for 4085781--4085783.cif.'
_cod_database_code               4085782
_shelxl_version_number           2013-2
_shelx_res_checksum              1727
_shelx_hkl_checksum              53431