κ3(P,C,C)-Allylphosphane Iridium(III) and Rhodium(III) Complexes: Preparation and Reactivity toward Nucleophilic Reagents
Sánchez-Sordo, Irene; Salinas, Sara Mart\?ínez de; D\?íez, Josefina; Lastra, Elena; Gamasa, M. Pilar; Organometallics 34 (2015) 4581–; doi:10.1021/acs.organomet.5b00665

data_4086261
_publ_section_title
;
 \k3(P,C,C)-Allylphosphane Iridium(III) and Rhodium(III) Complexes:
 Preparation and Reactivity toward Nucleophilic Reagents
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4581
_journal_paper_doi               10.1021/acs.organomet.5b00665
_journal_volume                  34
_journal_year                    2015
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C21 H38 N P Rh, C24 H20 B, C H2 Cl2'
_chemical_formula_sum            'C44 H57 B Ir P S'
_chemical_formula_weight         851.93
_chemical_name_systematic
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 ?
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'PLATON (Spek, 2008)'
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_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.344
_diffrn_reflns_theta_min         3.667
_diffrn_source                   'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.634
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_exptl_absorpt_correction_T_min  0.53758
_exptl_absorpt_correction_type   multi-scan
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             868
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_exptl_crystal_size_min          0.0200
_refine_diff_density_max         4.230
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0755P)^2^+3.8213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6453
_reflns_number_total             7232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00665_si_002.cif
_cod_data_source_block           13
_cod_database_code               4086261
_shelxl_version_number           2014-3
_shelx_res_checksum              93522
_shelx_hkl_checksum              39762