Iridium(I) PNP complexes in the sp³ C-H bond activation of methyl propanoate and related esters.
Coetzee, Jacorien; Eastham, Graham R.; Slawin, Alexandra M. Z.; Cole-Hamilton, David J; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1585–1591; doi:10.1039/c4dt02859g

data_7033366
_publ_section_title
;
 Iridium(I) PNP complexes in the sp&#x00B3; C-H bond activation of methyl
 propanoate and related esters.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1585
_journal_page_last               1591
_journal_paper_doi               10.1039/c4dt02859g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C27 H53 B Cl2 F4 Ir N O3 P2'
_chemical_formula_sum            'C27 H53 B Cl2 F4 Ir N O3 P2'
_chemical_formula_weight         851.60
_chemical_properties_physical
'Air-sensitive, Hygroscopic, Oxygen-sensitive'
_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_creation_date             2014-11-08
_audit_creation_method           'by CrystalStructure 4.1'
_audit_update_record
;
2014-11-20 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                85.604(11)
_cell_angle_beta                 84.512(11)
_cell_angle_gamma                79.863(9)
_cell_formula_units_Z            2
_cell_length_a                   9.2649(16)
_cell_length_b                   10.9156(19)
_cell_length_c                   17.297(3)
_cell_measurement_reflns_used    6334
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.18
_cell_volume                     1710.9(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10841
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.446
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.213
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane and hexane'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.86
_refine_diff_density_min         -2.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6025
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0729P)^2^+3.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                5136
_reflns_number_total             6025
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4dt02859g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7033366--7033367.cif.'
_cod_database_code               7033366
_shelx_res_checksum              20338