A family of rhodium and iridium complexes with semirigid benzylsilyl phosphines: from bidentate to tetradentate coordination modes
Corona-González, María Vicky; Zamora-Moreno, Julio; Cuevas-Chávez, Cynthia A.; Rufino-Felipe, Ernesto; Mothes-Martin, Emmanuelle; Coppel, Yannick; Muñoz-Hernández, Miguel A.; Vendier, Laure; Flores-Alamo, Marcos; Grellier, Mary; Sabo-Etienne, Sylviane; Montiel-Palma, Virginia; Dalton Trans.  (2017) –; doi:10.1039/C7DT00727B

data_7042661
_publ_section_title
;
 A family of rhodium and iridium complexes with semirigid benzylsilyl
 phosphines: from bidentate to tetradentate coordination modes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00727B
_journal_year                    2017
_chemical_formula_moiety         'C54 H72 Cl2 Ir2 O P2 Si6'
_chemical_formula_sum            'C54 H72 Cl2 Ir2 O P2 Si6'
_chemical_formula_weight         1422.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-02-20T13:32:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-02-20 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.626(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7427(3)
_cell_length_b                   24.3307(5)
_cell_length_c                   20.5811(4)
_cell_measurement_reflns_used    34474
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.5919
_cell_measurement_theta_min      3.4049
_cell_volume                     6784.8(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material
;    
        'WinGX publication routines (Farrugia, 1999)'                 
    L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0133833
_diffrn_orient_matrix_UB_12      -0.0159208
_diffrn_orient_matrix_UB_13      -0.0260072
_diffrn_orient_matrix_UB_21      -0.0458469
_diffrn_orient_matrix_UB_22      -0.0140237
_diffrn_orient_matrix_UB_23      -0.0033911
_diffrn_orient_matrix_UB_31      -0.0214505
_diffrn_orient_matrix_UB_32      0.0199895
_diffrn_orient_matrix_UB_33      -0.0230915
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            105030
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.592
_diffrn_reflns_theta_min         3.405
_exptl_absorpt_coefficient_mu    4.182
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.4239
_exptl_crystal_size_mid          0.3442
_exptl_crystal_size_min          0.1979
_refine_diff_density_max         2.311
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         17415
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+22.5597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0
_reflns_number_gt                13930
_reflns_number_total             17415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00727b2.cif
_cod_data_source_block           vm1-sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7042661
_shelx_fab_checksum              97024