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_7002105
_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            'C22 H26 I Ir N2'
_chemical_formula_weight         637.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 98.598(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0849(16)
_cell_length_b                   8.8037(10)
_cell_length_c                   16.2181(17)
_cell_measurement_reflns_used    1603
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.54
_cell_volume                     2129.6(4)
_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      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1059
_diffrn_reflns_av_sigmaI/netI    0.1214
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9969
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    7.727
_exptl_absorpt_correction_T_max  0.6759
_exptl_absorpt_correction_T_min  0.4264
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.914
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0733
_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^)+(0.1087P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                1869
_reflns_number_total             3263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901195a.txt
_cod_data_source_block           str975m/Compound9
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7002105