Secondary Benzylation with Benzyl Alcohols Catalyzed by A High-Valent Heterobimetallic Ir-Sn Complex
Susmita Podder; Joyanta Choudhury; Sujit Roy; Journal of Organic Chemistry 72 (2007) 3129–3132; doi:10.1021/jo0625094

data_4022813
_publ_contact_author_address
;Organometallics & Catalysis Laboratory
 Department of Chemistry,IIT Kharagpur
 Kharagpur-721302, India
;
_publ_contact_author_email       sroy@chem.iitkgp.ernet.in
_publ_contact_author_name        ' Sujit Roy '
_publ_section_title
;
 Secondary Benzylation with Benzyl Alcohols Catalyzed by
 A High-Valent Heterobimetallic Ir-Sn Complex
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3129
_journal_page_last               3132
_journal_paper_doi               10.1021/jo0625094
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C16 H24 Cl10 Ir2 Sn2'
_chemical_formula_sum            'C16 H24 Cl10 Ir2 Sn2'
_chemical_formula_weight         1192.63
_chemical_melting_point          ?
_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                80.83(7)
_cell_angle_beta                 83.69(8)
_cell_angle_gamma                87.54(6)
_cell_formula_units_Z            1
_cell_length_a                   7.51(2)
_cell_length_b                   8.08(2)
_cell_length_c                   12.98(2)
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      1.60
_cell_volume                     773(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 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      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2953
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.053
_exptl_absorpt_correction_T_max  0.4429
_exptl_absorpt_correction_T_min  0.3462
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'N.W. Alcock (1970). Cryst. Computing, p271'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.978
_refine_diff_density_min         -4.601
_refine_diff_density_rms         0.341
_refine_ls_extinction_coef       0.0025(6)
_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   1.036
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0965P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                2432
_reflns_number_total             2723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0625094si20061207_095947.cif
_cod_data_source_block           jc003
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4022813