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#$Date: 2016-03-25 09:26:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179721 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002323.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002323
loop_
_publ_author_name
'Angelini, Antonella'
'Aresta, Michele'
'Dibenedetto, Angela'
'Pastore, Carlo'
'Quaranta, Eugenio'
'Chierotti, Michele R.'
'Gobetto, Roberto'
'Pápai, Imre'
'Graiff, Claudia'
'Tiripicchio, Antonio'
_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/[σ²(Fo²)+(0.0415P)²+8.9697P] where P=(Fo²+2Fc²)/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
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'
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_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'
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 ?
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 ?
