Quantitative Determination of the Regioselectivity of Nucleophilic Addition to η-Propargyl Rhenium Complexes and Direct Observation of an Equilibrium Between η-Propargyl Rhenium Complexes and Rhenacyclobutenes.
Casey, Charles P.; Boller, Timothy M.; Samec, Joseph S. M.; Reinert-Nash, John R; Organometallics 28 (2009) 123–131; doi:10.1021/om800739j

data_4068347
_publ_section_title
;
 Quantitative Determination of the Regioselectivity of Nucleophilic
 Addition to \h-Propargyl Rhenium Complexes and Direct Observation of an
 Equilibrium Between \h-Propargyl Rhenium Complexes and Rhenacyclobutenes.
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              123
_journal_page_last               131
_journal_paper_doi               10.1021/om800739j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         '(C22 H35 O2 P Re)+ Cl- (H2 O)'
_chemical_formula_sum            'C22 H37 Cl O3 P Re'
_chemical_formula_weight         602.14
_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                97.588(2)
_cell_angle_beta                 95.792(2)
_cell_angle_gamma                107.631(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2410(7)
_cell_length_b                   9.6189(9)
_cell_length_c                   16.9949(15)
_cell_measurement_reflns_used    7817
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     1258.41(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      138(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'Bruker SMART/P4'
_diffrn_measurement_method       'phi scan frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16894
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        -0.01
_diffrn_standards_number         283
_exptl_absorpt_coefficient_mu    5.016
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.47
_refine_diff_density_max         2.474
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0010(2)
_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   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.7450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                5647
_reflns_number_total             5868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800739j_si_001.cif
_cod_data_source_block           99074
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068347