Synthesis of a Heterobimetallic Rhodium−Iron Complex Containing an η3-Interaction between Rhodium and the B−Cipso−CorthoUnit of a Triarylborane
Oakley, Simon R.; Parker, Kyle D.; Emslie, David J. H.; Vargas-Baca, Ignacio; Robertson, Craig M.; Harrington, Laura E.; Britten, James F.; Organometallics 25 (2006) 5835–; doi:10.1021/om060903m

data_4074591
_publ_section_title
;
 Synthesis of a Heterobimetallic Rhodium&#x2212;Iron Complex Containing an
 \h3-Interaction between Rhodium and the B&#x2212;Cipso&#x2212;CorthoUnit
 of a Triarylborane
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5835
_journal_paper_doi               10.1021/om060903m
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C61.51 H53 B Fe O3 P Rh S'
_chemical_formula_weight         1072.70
_chemical_name_systematic
; 
 ? 
;
_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                 97.354(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9568(9)
_cell_length_b                   13.7903(10)
_cell_length_c                   27.7139(18)
_cell_measurement_reflns_used    1261
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.50
_cell_volume                     5290.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4144
_diffrn_reflns_av_sigmaI/netI    0.4398
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30092
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.683452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.045(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         6486
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.2724
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2801
_reflns_number_gt                2327
_reflns_number_total             6486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060903msi20061003_014017.cif
_cod_data_source_block           so030m
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4074591