Oxidative Addition of C-H Bonds to RhCl(PMe3)3: Relevant to the Catalytic Transformation of Hydrocarbons
Jun-Chul Choi; Toshiyasu Sakakura; Journal of the American Chemical Society 125 (2003) 7762–7763; doi:10.1021/ja021375i

data_4113840
_publ_contact_author_address
;
National Institute of Advanced Industrial Science and Technology (AIST),
1-1-1 Higashi, AIST Central 5, Tsukuba 305-8565, Japan
;
_publ_contact_author_email       t-sakakura@aist.go.jp
_publ_contact_author_fax         81-298-61-4719
_publ_contact_author_name        'Toshiyasu Sakakura'
_publ_contact_author_phone       81-298-61-4719
_publ_section_title
;
 Oxidative Addition of C-H Bonds to RhCl(PMe3)3: Relevant to the Catalytic
 Transformation of Hydrocarbons
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7762
_journal_page_last               7763
_journal_paper_doi               10.1021/ja021375i
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C15 H33 Cl P3 Rh '
_chemical_formula_sum            'C15 H33 Cl P3 Rh'
_chemical_formula_weight         444.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.787(3)
_cell_length_b                   11.944(5)
_cell_length_c                   17.892(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     2086.0(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.5117
_diffrn_measured_fraction_theta_max 0.5117
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.094
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5304
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        2.63
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.41
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.968
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3929
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          4.3345
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                3929
_reflns_number_total             1596
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja021375i_2.cif
_cod_data_source_block           RhCl(Ph)H(PMe3)3
_cod_original_cell_volume        2085(1)
_cod_original_formula_sum        'C15 H33 Cl P3 Rh '
_cod_database_code               4113840