Easy preparation of Cp*-functionalized N-heterocyclic carbenes and their coordination to rhodium and iridium
da Costa, André Pontes; Sanaú, Mercedes; Peris, Eduardo; Royo, Beatriz; Dalton Transactions  (2009) 6960–; doi:10.1039/b901195a

data_7002108
_publ_section_title
;
 Easy preparation of Cp*-functionalized N-heterocyclic carbenes and
 their coordination to rhodium and iridium
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6960
_journal_paper_doi               10.1039/b901195a
_journal_year                    2009
_chemical_formula_sum            'C23 H29 Cl2 I2 N2 Rh'
_chemical_formula_weight         761.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                71.958(19)
_cell_angle_beta                 67.00(2)
_cell_angle_gamma                73.90(2)
_cell_formula_units_Z            2
_cell_length_a                   9.702(10)
_cell_length_b                   12.165(12)
_cell_length_c                   12.351(12)
_cell_measurement_reflns_used    971
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.84
_cell_volume                     1255(2)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8108
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    3.366
_exptl_absorpt_correction_T_max  0.5249
_exptl_absorpt_correction_T_min  0.3894
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.563
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.190
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0449
_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^)+(0.1063P)^2^+3.6145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                4596
_reflns_number_total             5801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901195a.txt
_cod_data_source_block           str1012m/Compound8
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002108