Activation of a Nonstrained C(sp2)−C(sp2) Single Bond in a Vaska Complex Analogue Using Chelating Assistance
Obenhuber, Andreas; Ruhland, Klaus; Organometallics 30 (2011) 171–; doi:10.1021/om100985r

data_4063851
_publ_section_title
;
 Activation of a Nonstrained C(sp2)&#x2212;C(sp2) Single Bond in a Vaska
 Complex Analogue Using Chelating Assistance
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              171
_journal_paper_doi               10.1021/om100985r
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C59 H90 Cl12 O6 P4 Rh2'
_chemical_formula_weight         1650.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.887(3)
_cell_angle_beta                 70.531(3)
_cell_angle_gamma                88.440(3)
_cell_formula_units_Z            1
_cell_length_a                   12.0556(4)
_cell_length_b                   12.3460(5)
_cell_length_c                   14.0596(5)
_cell_measurement_reflns_used    46203
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.72
_cell_measurement_theta_min      7.34
_cell_volume                     1856.30(13)
_computing_cell_refinement       'Stoe X-Area V1.48'
_computing_data_collection       'Stoe X-Area V1.48'
_computing_data_reduction        'Stoe X-Area V1.48'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10357
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.67
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker FR-591'
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0051(10)
_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   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6164
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0407P)^2^+2.7202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                5733
_reflns_number_total             6164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100985r_si_006.cif
_cod_data_source_block           6_7
_cod_original_cell_volume        1856.30(12)
_cod_database_code               4063851