Mono- and Dinuclear Rhodium(I) and Rhodium(III) Complexes with the Bulky Phosphine 2,6-Me2C6H3CH2CH2PtBu2, Including the First Structurally Characterized Cis-Configurated Dicarbonyl Compound,cis-[RhCl(CO)2(PR3)]
Canepa, Giuseppe; Brandt, Carsten D.; Werner, Helmut; Organometallics 23 (2004) 1140–; doi:10.1021/om034348p

data_4076279
_publ_section_title
;
 Mono- and Dinuclear Rhodium(I) and Rhodium(III) Complexes with the Bulky
 Phosphine 2,6-Me2C6H3CH2CH2PtBu2, Including the First Structurally
 Characterized Cis-Configurated Dicarbonyl Compound,cis-[RhCl(CO)2(PR3)]
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1140
_journal_paper_doi               10.1021/om034348p
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C20 H31 Cl O2 P Rh'
_chemical_formula_weight         472.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Patterson methods'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0310(10)
_cell_angle_beta                 90.6400(10)
_cell_angle_gamma                111.7650(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9221(4)
_cell_length_b                   8.6663(4)
_cell_length_c                   16.9724(9)
_cell_measurement_reflns_used    6959
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.270
_cell_measurement_theta_min      4.800
_cell_volume                     1082.10(9)
_computing_cell_refinement       'SAINT-NT V6.0'
_computing_data_collection       'SMART-NT V5.6'
_computing_data_reduction        'SAINT-NT V6.0'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'XSHELL in SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex with D8-Goniometer'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17545
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2.0 (Sheldrick 2000)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0295P)^2^+0.4618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                4309
_reflns_number_total             4416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om034348p.cif
_cod_data_source_block           gc7cb
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076279