Oxidative Addition of the N‒H Bond of Ammonia to Iridium Bis(phosphane) Complexes: A Combined Experimental and Theoretical Study
Betoré, M. Pilar; Casado, Miguel A.; García-Orduña, Pilar; Lahoz, Fernando J.; Polo, Víctor; Oro, Luis A.; Organometallics 35 (2016) 720–; doi:10.1021/acs.organomet.5b01014

data_4086421
_publ_section_title
;
 Oxidative Addition of the N--H Bond of Ammonia to Iridium Bis(phosphane)
 Complexes: A Combined Experimental and Theoretical Study
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              720
_journal_paper_doi               10.1021/acs.organomet.5b01014
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C54 H64 Ir2 N4 P4, 2(B F4), 4(C H2 Cl2)'
_chemical_formula_sum            'C58 H72 B2 Cl8 F8 Ir2 N4 P4'
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_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 1'
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_cell_measurement_temperature    150(2)
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'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
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'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;
_exptl_crystal_colour            white
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_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.085
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_refine_diff_density_min         -1.647
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_refine_ls_extinction_method     none
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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^)+(0.0463P)^2^+0.7778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
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_reflns_number_gt                7752
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4086420--4086422.cif.'
_cod_database_code               4086421
_shelxl_version_number           2014-3
_shelx_res_checksum              48891
_shelx_hkl_checksum              58339