Tuning the Properties at Heterobimetallic Core: Mixed-Ligand Bismuth-Rhodium Paddlewheel Carboxylates
Evgeny V. Dikarev; Bo Li; Haitao Zhang; Journal of the American Chemical Society 128 (2006) 2814–2815; doi:10.1021/ja058294h

data_4110447
_publ_section_title
;
 Tuning the Properties at Heterobimetallic Core: Mixed-Ligand
 Bismuth-Rhodium Paddlewheel Carboxylates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2814
_journal_page_last               2815
_journal_paper_doi               10.1021/ja058294h
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
;
 'Bi Rh (O2 C C F3)2 (O2 C C (CH3)3)2 (H O2 C C (CH3)3)'
;
_chemical_formula_sum            'C19 H28 Bi F6 O10 Rh'
_chemical_formula_weight         842.30
_chemical_name_systematic
; 
 bis(mu2-trifluoroacetateo-O,O')-bis(mu2-pivolate-O,O')-(bismuth-rhodium)
 -pivolic acid adduct  
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   25.2178(15)
_cell_length_b                   25.2178(15)
_cell_length_c                   17.4913(12)
_cell_measurement_reflns_used    7179
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.28
_cell_volume                     11123.4(12)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide \w exposures'
_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  0.1054
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31982
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    6.999
_exptl_absorpt_correction_T_max  0.7671
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             6448
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         3655
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0528P)^2^+102.1338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                2655
_reflns_number_total             3655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058294hsi20051206_043739.cif
_cod_data_source_block           (4)_BiRh(O2CCF3)2(O2CCMe3)2(HO2CCMe3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4110447