Different Coordination Modes of the Ph2PCsp3PPh2Pincer Ligand in Rhodium Complexes as a Consequence of Csp3‒H Metal Interaction
Arras, Janet; Speth, Hansjörg; Mayer, Hermann A.; Wesemann, Lars; Organometallics 34 (2015) 3629–; doi:10.1021/acs.organomet.5b00437

data_4086049
_publ_section_title
;
 Different Coordination Modes of the Ph2PCsp3PPh2Pincer Ligand in Rhodium
 Complexes as a Consequence of Csp3--H Metal Interaction
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3629
_journal_paper_doi               10.1021/acs.organomet.5b00437
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C57 H83 B11 N3 P2 Rh Sn'
_chemical_formula_weight         1212.71
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.986(3)
_cell_angle_beta                 80.184(2)
_cell_angle_gamma                88.534(3)
_cell_formula_units_Z            4
_cell_length_a                   11.2390(6)
_cell_length_b                   21.7189(11)
_cell_length_c                   26.2123(14)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.1751
_cell_measurement_theta_min      2.3957
_cell_volume                     6116.2(6)
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            127666
_diffrn_reflns_theta_full        30.30
_diffrn_reflns_theta_max         30.30
_diffrn_reflns_theta_min         1.40
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Sn Rh P2 N4 C40 B11 H50'
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         2.740
_refine_diff_density_min         -1.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1381
_refine_ls_number_reflns         35618
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                26433
_reflns_number_total             35618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00437_si_001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
Adding full bibliography for 4086045--4086050.cif.

2026-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C114 H166 B22 N6 P4 Rh2 Sn2'
_cod_original_formula_weight         2425.43
_cod_original_formula_units_Z            2
_cod_database_code               4086049