Oxidative addition of an aromatic ortho C-H bond of tetraphosphine to asymmetric diiridium(i) centres.
Nakajima, Takayuki; Noda, Sayo; Sakamoto, Miyuki; Matsui, Aya; Nakamae, Kanako; Kure, Bunsho; Ura, Yasuyuki; Tanase, Tomoaki; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4747–4761; doi:10.1039/c5dt04725k

data_7038198
_publ_section_title
;
 Oxidative addition of an aromatic ortho C-H bond of tetraphosphine to
 asymmetric diiridium(i) centres.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4747
_journal_page_last               4761
_journal_paper_doi               10.1039/c5dt04725k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C78.50 H79 Cl3 F12 Ir2 N4 P6 '
_chemical_formula_sum            'C78.5 H79 Cl3 F12 Ir2 N4 P6'
_chemical_formula_weight         1983.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2016-01-25 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                99.843(2)
_cell_angle_beta                 96.204(3)
_cell_angle_gamma                100.923(3)
_cell_formula_units_Z            2
_cell_length_a                   12.196(3)
_cell_length_b                   17.953(5)
_cell_length_c                   19.765(5)
_cell_measurement_reflns_used    10915
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4142.3(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39032
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    3.502
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1962.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.44
_refine_diff_density_min         -1.12
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     997
_refine_ls_number_reflns         18411
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0615P)^2^+6.3684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                16036
_reflns_number_total             18411
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5dt04725k2.cif
_cod_data_source_block           '_compound2'
_cod_depositor_comments
'Adding full bibliography for 7038197--7038203.cif.'
_cod_original_cell_volume        4142.2(19)
_cod_original_formula_sum        'C78.50 H79 Cl3 F12 Ir2 N4 P6 '
_cod_database_code               7038198