Synthesis and X-ray characterization of [RhCl(C2H4)(PiPr3)]2. Multinuclear NMR and DFT investigation of its solid-state and solution reaction with dihydrogen. Ethene and propene hydrogenation by the solid Rh-hydrides
Angelini, Antonella; Aresta, Michele; Dibenedetto, Angela; Pastore, Carlo; Quaranta, Eugenio; Chierotti, Michele R.; Gobetto, Roberto; Pápai, Imre; Graiff, Claudia; Tiripicchio, Antonio; Dalton Transactions  (2009) 7924–7933; doi:10.1039/b903354h

data_7002323
_publ_section_title
;
 Synthesis and X-ray characterization of [RhCl(C2H4)(PiPr3)]2.
 Multinuclear NMR and DFT investigation of its solid-state and solution
 reaction with dihydrogen. Ethene and propene hydrogenation by the
 solid Rh-hydrides
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              7924
_journal_page_last               7933
_journal_paper_doi               10.1039/b903354h
_journal_year                    2009
_chemical_formula_sum            'C22 H50 Cl2 P2 Rh2'
_chemical_formula_weight         653.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.516(4)
_cell_length_b                   14.503(4)
_cell_length_c                   16.634(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.45
_cell_volume                     2778.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS APEX II'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32115
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_correction_T_min  0.8402
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Scale, Bruker software'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+8.9697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                2560
_reflns_number_total             3224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903354h.txt
_cod_data_source_block           modellod
_cod_database_code               7002323