Oxidative Addition Reactions of Alkyl Halides with the Group 13 Carbene Analogue [In{N(Dipp)C(Me)}2CH] (Dipp = 2,6-iPr2C6H3)
Michael S. Hill; Peter B. Hitchcock; Ruti Pongtavornpinyo; Inorganic Chemistry 46 (2007) 3783–3788; doi:10.1021/ic070183r

data_4308176
_publ_section_title
;
Oxidative Addition Reactions of Alkyl Halides with the Group 13 Carbene
Analogue [In{N(Dipp)C(Me)}2CH] (Dipp = 2,6-iPr2C6H3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3783
_journal_page_last               3788
_journal_paper_doi               10.1021/ic070183r
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H48 I1 In1 N2'
_chemical_formula_sum            'C32 H48 I In N2'
_chemical_formula_weight         702.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-06-23T15:25:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7887(2)
_cell_length_b                   21.4997(4)
_cell_length_c                   9.5541(2)
_cell_measurement_reflns_used    16238
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     3243.16(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.999674E-1
_diffrn_orient_matrix_UB_12      -0.43553E-2
_diffrn_orient_matrix_UB_13      -0.134047E-1
_diffrn_orient_matrix_UB_21      -0.90596E-2
_diffrn_orient_matrix_UB_22      -0.54818E-1
_diffrn_orient_matrix_UB_23      0.229475E-1
_diffrn_orient_matrix_UB_31      -0.296587E-1
_diffrn_orient_matrix_UB_32      0.314249E-1
_diffrn_orient_matrix_UB_33      0.381722E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.021
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26148
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.78
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.7119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.7
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+3.2759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                2659
_reflns_number_total             2931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070183rsi20070131_061332_2.cif
_cod_data_source_block           (2)-jun2604
_cod_original_formula_sum        'C32 H48 I1 In1 N2'
_cod_database_code               4308176