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_4114812
_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'
_chemical_formula_sum            'C64 H92 O8 Rh2'
_chemical_formula_weight         1195.20
_chemical_name_systematic
;
 tetrakis(m^2-2,4,6-triisopropylbenzoato-O,O') dirhodium(II,II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.3500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6919(8)
_cell_length_b                   30.8320(19)
_cell_length_c                   15.1279(9)
_cell_measurement_reflns_used    5412
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.247
_cell_volume                     6333.7(7)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 'none (area detector data)'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39947
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.973566
_exptl_absorpt_correction_T_min  0.916233
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       plate
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         14415
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0383P)^2^+9.7979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                10518
_reflns_number_total             14415
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja025760j_s2_1.cif
_cod_data_source_block           compound1
_cod_database_code               4114812