Novel single or double insertion of alkynes into rhodium‒ and iridium‒oxygen or ‒phosphorus atom bonds and transannular addition of 1-alkynes between the rhodium atom and the ipso-carbon atom of the phosphorus ligand
Yamamoto, Yasuhiro; Sugawara, Kenichiro; Han, Xiao-Hong; Journal of the Chemical Society, Dalton Transactions  (2002) 195–; doi:10.1039/b104811m

data_7702663
_publ_section_title
;
 Novel single or double insertion of alkynes into rhodium-- and
 iridium--oxygen or --phosphorus atom bonds and transannular addition of
 1-alkynes between the rhodium atom and the ipso-carbon atom of the
 phosphorus ligand
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              195
_journal_paper_doi               10.1039/b104811m
_journal_year                    2002
_chemical_formula_sum            'C38 H41 F6 Ir O3 P2'
_chemical_formula_weight         913.90
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Jul 26 17:53:50 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90.84(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.060(9)
_cell_length_b                   13.360(8)
_cell_length_c                   18.705(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300.2
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12.4
_cell_volume                     3763(4)
_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 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7222
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        0.72
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.708
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.978
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4500
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.0519
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                4500
_reflns_number_total             6628
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b104811m.txt
_cod_data_source_block
afc5s.xtl_master_file_13a_[Cp*Ir(MDMPP-P,O)(=C(OMe)(CH2Ph)](PF6)
_cod_original_cell_volume        3763(3)
_cod_original_formula_sum        'C38 H41 F6 Ir O3 P2 '
_cod_database_code               7702663