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_4113839
_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         'C16 H32 O3 P3 Rh '
_chemical_formula_sum            'C16 H32 O3 P3 Rh'
_chemical_formula_weight         468.25
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.597(3)
_cell_length_b                   22.597(3)
_cell_length_c                   8.705(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     4445(2)
_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_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  0.030
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5376
_diffrn_standards_decay_%        4.04
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_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         1.74
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.714
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2615
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.0340
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00055|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                2615
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja021375i_1.cif
_cod_data_source_block           RhPh(CO3)(PMe3)3
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C16 H32 O3 P3 Rh '
_cod_database_code               4113839