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_4086260
_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            'C46 H60 B Cl2 N P Rh'
_chemical_formula_weight         842.54
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                82.033(2)
_cell_angle_beta                 74.741(2)
_cell_angle_gamma                75.953(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9219(3)
_cell_length_b                   12.5234(4)
_cell_length_c                   15.5992(5)
_cell_measurement_reflns_used    17750
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.6592
_cell_measurement_theta_min      2.9433
_cell_volume                     2172.75(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_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  0.0357
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25301
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         74.832
_diffrn_reflns_theta_min         2.946
_diffrn_source                   'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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            Orange
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       Prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.0823
_exptl_crystal_size_mid          0.0535
_exptl_crystal_size_min          0.0185
_refine_diff_density_max         2.253
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0515P)^2^+1.9238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7920
_reflns_number_total             8657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00665_si_002.cif
_cod_data_source_block           12
_cod_database_code               4086260
_shelxl_version_number           2014-3
_shelx_res_checksum              25830
_shelx_hkl_checksum              20154