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_7038202
_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         'C79.5 H85 Cl F12 Ir2 N4 O2 P6'
_chemical_formula_sum            'C79.5 H85 Cl F12 Ir2 N4 O2 P6'
_chemical_formula_weight         1962.29
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-01-25 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                81.004(6)
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_cell_angle_gamma                81.207(6)
_cell_formula_units_Z            2
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_cell_length_c                   21.817(3)
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_cell_measurement_temperature    153
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.10
_cell_volume                     4145.2(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_number            50204
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_diffrn_reflns_point_group_measured_fraction_max 0.988
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_diffrn_reflns_theta_min         3.095
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.438
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_exptl_absorpt_correction_T_min  0.694
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_exptl_crystal_colour            orange
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_exptl_crystal_description       plate
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_refine_ls_structure_factor_coef Fsqd
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'w = 1/[\s^2^(Fo^2^)+(0.1062P)^2^+5.1580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14795
_reflns_number_total             18838
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5dt04725k2.cif
_cod_data_source_block           '_compound6'
_cod_depositor_comments
'Adding full bibliography for 7038197--7038203.cif.'
_cod_original_cell_volume        4145.3(10)
_cod_database_code               7038202
_shelx_res_checksum              59148