Formation of a C‒C double bond from two aliphatic carbons. Multiple C‒H activations in an iridium pincer complex
Polukeev, Alexey V.; Marcos, Rocío; Ahlquist, Mårten S. G.; Wendt, Ola F.; Chem. Sci. 6 (2015) 2060–; doi:10.1039/C4SC03839H

data_1518594
_publ_section_title
;
 Formation of a C--C double bond from two aliphatic carbons. Multiple C--H
 activations in an iridium pincer complex
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              2060
_journal_paper_doi               10.1039/C4SC03839H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C31 H55 Ir O P2'
_chemical_formula_sum            'C31 H55 Ir O P2'
_chemical_formula_weight         697.89
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_update_record
;
2014-09-12 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       12
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_diffrn_reflns_number            23942
_diffrn_reflns_point_group_measured_fraction_full 0.999
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       'rhombic block'
_exptl_crystal_F_000             1424
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.27
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0380P)^2^+6.1500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4426
_reflns_number_total             7396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc03839h2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 1518593--1518595.cif.'
_cod_original_cell_volume        3137.42(16)
_cod_database_code               1518594