Coordination Chemistry of a Modular N,C-Chelating Oxazole-Carbene Ligand and Its Applications in Hydrosilylation Catalysis§
Poyatos, Macarena; Maisse-François, Aline; Bellemin-Laponnaz, Stéphane; Gade, Lutz H.; Organometallics 25 (2006) 2634–; doi:10.1021/om060166u

data_4075265
_publ_section_title
;
 Coordination Chemistry of a Modular N,C-Chelating Oxazole-Carbene Ligand
 and Its Applications in Hydrosilylation Catalysis&#x00A7;
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2634
_journal_paper_doi               10.1021/om060166u
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety
'3(C20 H17 N3 O2 Cl Rh), 0.25(C Cl2), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C60.75 H52 Cl4.5 N9 O6 Rh3'
_chemical_formula_weight         1472.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.26(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8600(10)
_cell_length_b                   9.5200(10)
_cell_length_c                   31.005(2)
_cell_measurement_reflns_used    58216
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     6370(2)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            33333
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.124
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         18628
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0554
_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^)+(0.1277P)^2^+9.4383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                12540
_reflns_number_total             18628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060166usi20060221_064320.cif
_cod_data_source_block           crystal
_cod_original_cell_volume        6370.0(21)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C60.75 H52 Cl4.50 N9 O6 Rh3'
_cod_database_code               4075265