The First Dirhodium Tetracarboxylate Molecule without Axial Ligation: New Insight into the Electronic Structures of Molecules with Importance in Catalysis and Other Reactions
F. Albert Cotton; Elizabeth A. Hillard; Carlos A. Murillo; Journal of the American Chemical Society 124 (2002) 5658–5660; doi:10.1021/ja025760j

data_4114813
_publ_section_title
;
 The First Dirhodium Tetracarboxylate Molecule without Axial Ligation: New
 Insight into the Electronic Structures of Molecules with Importance in
 Catalysis and Other Reactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5658
_journal_page_last               5660
_journal_paper_doi               10.1021/ja025760j
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'Rh2 (O2C16H23)4 (OC(CH3)2)2,0.90(OC(CH3)2)'
_chemical_formula_sum            'C72.67 H109.44 O10.9 Rh2'
_chemical_formula_weight         1363.32
_chemical_name_systematic
;
tetrakis(m^2-2,4,6-triisopropylbenzoato-O,O')dirhodium(II,II), acetone solvate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.4570(10)
_cell_angle_beta                 78.709(2)
_cell_angle_gamma                87.445(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7760(12)
_cell_length_b                   16.4290(14)
_cell_length_c                   17.4638(15)
_cell_measurement_reflns_used    5061
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.4725
_cell_measurement_theta_min      2.395
_cell_volume                     3778.5(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-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    0.0360
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20051
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9806
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       plate
_exptl_crystal_F_000             1445
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         13143
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+6.6189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                10251
_reflns_number_total             13143
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja025760j_s2_2.cif
_cod_data_source_block           compound2
_cod_original_formula_sum        'C72.67 H109.44 O10.90 Rh2'
_cod_database_code               4114813