Cyclohexane-Based Phosphinite Iridium Pincer Complexes: Synthesis, Characterization, Carbene Formation, and Catalytic Activity in Dehydrogenation Reactions
Polukeev, Alexey V.; Wendt, Ola F.; Organometallics 36 (2017) 639–; doi:10.1021/acs.organomet.6b00846

data_4087127
_publ_section_title
;
 Cyclohexane-Based Phosphinite Iridium Pincer Complexes: Synthesis,
 Characterization, Carbene Formation, and Catalytic Activity in
 Dehydrogenation Reactions
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              639
_journal_paper_doi               10.1021/acs.organomet.6b00846
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C22 H46 Cl Ir O2 P2'
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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_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-2014/7 (Sheldrick, 2014)'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11963
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_diffrn_reflns_theta_full        25.000
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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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            'dark red'
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.596
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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         5982
_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5081
_reflns_number_total             5982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00846_si_002.cif
_cod_data_source_block           comp13
_cod_original_cell_volume        1335.07(14)
_cod_database_code               4087127
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10044
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