Half-Sandwich Type Rhodium(I) Complexes with Arenes and Functionalized Arenes C6H5X(CH2)nPR2(R =iPr,tBu) as Nonchelating and Chelating Ligands
Werner, Helmut; Canepa, Giuseppe; Ilg, Kerstin; Wolf, Justin; Organometallics 19 (2000) 4756–; doi:10.1021/om0004646

data_4077568
_publ_section_title
;
 Half-Sandwich Type Rhodium(I) Complexes with Arenes and Functionalized
 Arenes C6H5X(CH2)nPR2(R =iPr,tBu) as Nonchelating and Chelating Ligands
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4756
_journal_paper_doi               10.1021/om0004646
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C17 H29 F6 P2 Rh'
_chemical_formula_weight         512.25
_chemical_melting_point          '180_C (decay)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 92.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7487(17)
_cell_length_b                   17.578(4)
_cell_length_c                   13.270(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2038.1(8)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'BEGIN (SDP)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CAD4 (Enraf-Nonius)'
_diffrn_measurement_method       OMEGA-THETA-SCAN
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4505
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 empirical absorption correction by psi-scans from 8 reflections 
 with chi-angles near 90 degrees
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0484
_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=1/[\s^2^(Fo^2^)+(0.0452P)^2^+6.7551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                2620
_reflns_number_total             3584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0004646.cif
_cod_data_source_block           19
_cod_original_cell_volume        2038.1(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4077568