A Mechanistic Investigation of Oxidative Addition of Methyl Iodide to [Tp*Rh(CO)(L)]
Valérie Chauby; Jean-Claude Daran; Carole Serra-Le Berre; François Malbosc; Philippe Kalck; Oscar Delgado Gonzalez; Claire E. Haslam; Anthony Haynes; Inorganic Chemistry 41 (2002) 3280–3290; doi:10.1021/ic0255959

data_4318124
_publ_contact_author
;
Daran Jean-Claude
Laboratoire de Chimie de Coordination, CNRS UPR-8241
205, route de Narbonne
31077 Toulouse cedex
;
_publ_contact_author_email       ' daran@lcc-toulouse.fr '
_publ_contact_author_fax         ' (33) 05 61 55 30 03 '
_publ_contact_author_phone       ' (33) 05 61 33 31 74 '
_publ_section_title
;
 A Mechanistic Investigation of Oxidative Addition of Methyl Iodide to
 [Tp*Rh(CO)(L)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3280
_journal_page_last               3290
_journal_paper_doi               10.1021/ic0255959
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source
;
 synthesis as described
;
_chemical_formula_moiety         ' C21 H36 Rh1 I1 P1 B1 N6 O1 Cl2 '
_chemical_formula_sum            'C21 H36 B Cl2 I N6 O P Rh'
_chemical_formula_weight         731.06
_chemical_name_systematic
;
 [(\h3-tris(3,5-dimethylpyrazolyl)borato)methyl(carbonyl)
 (trimethylphosphine)rhodium(III)]iodide,dichloromethene
;
_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
_cell_angle_alpha                77.45(2)
_cell_angle_beta                 67.77(2)
_cell_angle_gamma                80.40(2)
_cell_formula_units_Z            2.00
_cell_length_a                   10.237(2)
_cell_length_b                   12.395(2)
_cell_length_c                   13.238(3)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      1.8
_cell_volume                     1511.1(6)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_number            11588
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    1.82
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             714.72
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.0432
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3645
_refine_ls_R_factor_obs          0.0329
_refine_ls_shift/esd_max         0.428757
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0391
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_observed          3645
_reflns_number_total             4320
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic0255959_s1_2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1511.1(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C21 H36 Rh1 I1 P1 B1 N6 O1 Cl2 '
_cod_database_code               4318124