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_4076278
_publ_contact_author
;
        Prof. Dr. Helmut Werner
        Institut f\"ur Anorganische Chemie
        Universit\"at W\"urzburg
        Am Hubland
        D-97074 W\"urzburg
        Deutschland
;
_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            'C40 H70 Cl2 P2 Rh2'
_chemical_formula_weight         889.62
_chemical_melting_point          '_C (dec.)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.76(3)
_cell_angle_beta                 94.61(3)
_cell_angle_gamma                112.88(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5713(17)
_cell_length_b                   8.5866(17)
_cell_length_c                   30.745(6)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.60
_cell_volume                     2061.9(9)
_computing_cell_refinement       'IPDS (STOE)'
_computing_data_collection       'IPDS (STOE)'
_computing_data_reduction        'IPDS (STOE)'
_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 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'IPDS (STOE)'
_diffrn_measurement_method       'IPDS (STOE)'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6781
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.034
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.000
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6781
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0769P)^2^+6.5760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                5948
_reflns_number_total             6781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om034348p.cif
_cod_data_source_block           gc3cbm
_cod_original_cell_volume        2061.8(7)
_cod_original_sg_symbol_H-M      'P 1 -1 1'
_cod_database_code               4076278