# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Angela Dibenedetto'
_publ_contact_author_email       A.DIBENEDETTO@CHIMICA.UNIBA.IT

_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. The ethene and propene
hydrogenation by the solid Rh-hydrides
;
loop_
_publ_author_name
'Angela Dibenedetto'
'Antonella Angelini'
'M Aresta'
'Michele Chierotti'
'Roberto Gobetto'
;
C.Graiff
;
'Imre Papai'
'Carlo Pastore'
'Eugenio Quaranta'
'Antonio Tiripicchio'

data_modellod
_database_code_depnum_ccdc_archive 'CCDC 717483'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H50 Cl2 P2 Rh2'
_chemical_formula_weight         653.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.516(4)
_cell_length_b                   14.503(4)
_cell_length_c                   16.634(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2778.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.63

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8402
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_process_details   'Scale, Bruker software'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS APEX II'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32115
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.63
_reflns_number_total             3224
_reflns_number_gt                2560
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+8.9697P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3224
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6794(7) 0.3880(4) 0.2956(3) 0.0690(19) Uani 1 1 d . . .
H1 H 0.5947 0.3850 0.2900 0.083 Uiso 1 1 calc R . .
C2 C 0.7112(7) 0.4894(4) 0.2836(3) 0.072(2) Uani 1 1 d . . .
H2A H 0.6794 0.5253 0.3268 0.109 Uiso 1 1 calc R . .
H2B H 0.6800 0.5107 0.2334 0.109 Uiso 1 1 calc R . .
H2C H 0.7941 0.4958 0.2831 0.109 Uiso 1 1 calc R . .
C3 C 0.7286(7) 0.3295(5) 0.2259(4) 0.074(2) Uani 1 1 d . . .
H3A H 0.7089 0.2659 0.2342 0.111 Uiso 1 1 calc R . .
H3B H 0.8115 0.3359 0.2242 0.111 Uiso 1 1 calc R . .
H3C H 0.6960 0.3502 0.1759 0.111 Uiso 1 1 calc R . .
C4 C 0.8679(5) 0.3237(5) 0.4062(4) 0.075(2) Uani 1 1 d . . .
H4 H 0.8841 0.3196 0.4639 0.090 Uiso 1 1 calc R . .
C5 C 0.9325(6) 0.4141(6) 0.3750(5) 0.083(2) Uani 1 1 d . . .
H5A H 0.8995 0.4674 0.4005 0.124 Uiso 1 1 calc R . .
H5B H 0.9234 0.4192 0.3178 0.124 Uiso 1 1 calc R . .
H5C H 1.0136 0.4103 0.3880 0.124 Uiso 1 1 calc R . .
C6 C 0.9131(5) 0.2333(5) 0.3689(4) 0.073(2) Uani 1 1 d . . .
H6A H 0.8696 0.1822 0.3898 0.110 Uiso 1 1 calc R . .
H6B H 0.9937 0.2257 0.3820 0.110 Uiso 1 1 calc R . .
H6C H 0.9042 0.2357 0.3115 0.110 Uiso 1 1 calc R . .
C7 C 0.6495(7) 0.2266(5) 0.3944(4) 0.075(2) Uani 1 1 d . . .
H7 H 0.6904 0.1926 0.3521 0.090 Uiso 1 1 calc R . .
C8 C 0.6785(10) 0.1790(5) 0.4758(5) 0.096(3) Uani 1 1 d . . .
H8A H 0.7607 0.1819 0.4852 0.144 Uiso 1 1 calc R . .
H8B H 0.6543 0.1157 0.4739 0.144 Uiso 1 1 calc R . .
H8C H 0.6384 0.2101 0.5185 0.144 Uiso 1 1 calc R . .
C9 C 0.5210(6) 0.2295(5) 0.3716(4) 0.079(2) Uani 1 1 d . . .
H9A H 0.5120 0.2616 0.3215 0.118 Uiso 1 1 calc R . .
H9B H 0.4781 0.2609 0.4128 0.118 Uiso 1 1 calc R . .
H9C H 0.4921 0.1677 0.3661 0.118 Uiso 1 1 calc R . .
C10 C 0.7840(4) 0.4549(3) 0.5561(3) 0.0370(10) Uani 1 1 d . . .
C11 C 0.7278(5) 0.3776(4) 0.5848(3) 0.0402(11) Uani 1 1 d . . .
Cl1 Cl 0.46673(14) 0.46926(13) 0.41032(8) 0.0646(4) Uani 1 1 d . . .
P1 P 0.71069(10) 0.34526(7) 0.39690(6) 0.0270(2) Uani 1 1 d . . .
Rh1 Rh 0.63147(3) 0.43407(2) 0.490609(19) 0.03232(13) Uani 1 1 d . . .
H10A H 0.779(4) 0.516(4) 0.582(3) 0.042(14) Uiso 1 1 d . . .
H10B H 0.860(6) 0.442(4) 0.524(4) 0.07(2) Uiso 1 1 d . . .
H11A H 0.682(6) 0.386(4) 0.627(4) 0.067(19) Uiso 1 1 d . . .
H11B H 0.764(5) 0.310(4) 0.568(3) 0.057(17) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.117(6) 0.049(3) 0.041(3) 0.001(3) 0.017(3) 0.019(4)
C2 0.141(7) 0.040(3) 0.036(3) 0.014(2) 0.010(3) 0.002(4)
C3 0.098(5) 0.075(4) 0.048(3) -0.016(3) 0.023(3) -0.009(4)
C4 0.055(4) 0.101(5) 0.069(4) -0.048(4) -0.014(3) 0.038(4)
C5 0.061(4) 0.102(6) 0.086(5) -0.041(4) 0.013(4) 0.002(4)
C6 0.054(3) 0.085(5) 0.081(4) -0.039(4) -0.016(3) 0.038(3)
C7 0.107(6) 0.058(4) 0.059(4) -0.006(3) 0.010(4) -0.023(4)
C8 0.152(8) 0.062(4) 0.073(5) 0.009(4) -0.005(5) -0.038(5)
C9 0.067(4) 0.087(5) 0.083(5) -0.008(4) -0.001(4) -0.039(4)
C10 0.039(2) 0.039(2) 0.033(2) -0.0053(19) -0.0034(19) 0.000(2)
C11 0.053(3) 0.041(3) 0.027(2) 0.0070(19) -0.005(2) 0.003(2)
Cl1 0.0650(9) 0.0921(11) 0.0368(7) -0.0229(7) -0.0102(6) 0.0344(8)
P1 0.0366(5) 0.0220(5) 0.0224(5) -0.0006(4) 0.0048(4) 0.0017(4)
Rh1 0.0382(2) 0.0407(2) 0.01807(17) -0.00399(13) 0.00105(12) 0.01051(15)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.528(8) . ?
C1 C3 1.545(8) . ?
C1 P1 1.832(6) . ?
C4 C6 1.541(8) . ?
C4 C5 1.594(11) . ?
C4 P1 1.844(6) . ?
C7 C9 1.529(10) . ?
C7 C8 1.555(10) . ?
C7 P1 1.860(6) . ?
C10 C11 1.380(7) . ?
C10 Rh1 2.089(5) . ?
C11 Rh1 2.087(5) . ?
Cl1 Rh1 2.3756(15) . ?
Cl1 Rh1 2.4414(14) 5_666 ?
P1 Rh1 2.2183(11) . ?
Rh1 Cl1 2.4414(14) 5_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 110.1(5) . . ?
C2 C1 P1 113.5(5) . . ?
C3 C1 P1 115.6(5) . . ?
C6 C4 C5 114.3(6) . . ?
C6 C4 P1 116.3(5) . . ?
C5 C4 P1 107.0(5) . . ?
C9 C7 C8 115.9(7) . . ?
C9 C7 P1 110.3(5) . . ?
C8 C7 P1 108.0(5) . . ?
C11 C10 Rh1 70.6(3) . . ?
C10 C11 Rh1 70.8(3) . . ?
Rh1 Cl1 Rh1 96.53(5) . 5_666 ?
C1 P1 C4 109.1(4) . . ?
C1 P1 C7 102.6(3) . . ?
C4 P1 C7 102.5(4) . . ?
C1 P1 Rh1 111.6(2) . . ?
C4 P1 Rh1 116.34(19) . . ?
C7 P1 Rh1 113.4(2) . . ?
C11 Rh1 C10 38.6(2) . . ?
C11 Rh1 P1 94.66(15) . . ?
C10 Rh1 P1 96.00(14) . . ?
C11 Rh1 Cl1 158.55(16) . . ?
C10 Rh1 Cl1 159.01(15) . . ?
P1 Rh1 Cl1 93.33(5) . . ?
C11 Rh1 Cl1 87.97(15) . 5_666 ?
C10 Rh1 Cl1 87.39(14) . 5_666 ?
P1 Rh1 Cl1 176.61(5) . 5_666 ?
Cl1 Rh1 Cl1 83.47(5) . 5_666 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.131