X-ray Structures and DFT Calculations on Rhodium−Olefin Complexes: Comments on the103Rh NMR Shift−Stability Correlation
Bühl, Michael; Håkansson, Mikael; Mahmoudkhani, Amir H.; Öhrström, Lars; Organometallics 19 (2000) 5589–; doi:10.1021/om000419y

data_4077542
_publ_section_title
;
 X-ray Structures and DFT Calculations on Rhodium&#x2212;Olefin
 Complexes:&#x00A0; Comments on the103Rh NMR Shift&#x2212;Stability
 Correlation
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5589
_journal_paper_doi               10.1021/om000419y
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C9 H9 F6 O2 Rh'
_chemical_formula_weight         366.07
_chemical_name_systematic
;
bis(\h^2^-ethene)(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)rhodium(I)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   16.9179(3)
_cell_length_b                   8.20150(1)
_cell_length_c                   8.5513(2)
_cell_measurement_reflns_used    3778
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      1
_cell_volume                     1186.51(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and SADABS (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean no
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11158
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  0.8638
_exptl_absorpt_correction_T_min  0.7944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    'H-atoms: see experimental'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=3D1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.6800P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                1425
_reflns_number_total             1927
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om000419y.cif
_cod_data_source_block           Rh(acac)(ethene)2_1
_cod_database_code               4077542