A detailed kinetic analysis of rhodium-catalyzed alkyne hydrogenation.
Luo, Jingwei; Oliver, Allen G.; McIndoe, J. Scott; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11312–11318; doi:10.1039/c3dt51212f

data_7023344
_publ_section_title
;
 A detailed kinetic analysis of rhodium-catalyzed alkyne hydrogenation.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11312
_journal_page_last               11318
_journal_paper_doi               10.1039/c3dt51212f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C27 H22 P, Br'
_chemical_formula_sum            'C27 H22 Br P'
_chemical_formula_weight         457.33
_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                98.278(3)
_cell_angle_beta                 94.561(3)
_cell_angle_gamma                107.751(3)
_cell_formula_units_Z            4
_cell_length_a                   10.8176(15)
_cell_length_b                   12.4498(18)
_cell_length_c                   18.455(3)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.24
_cell_volume                     2322.3(6)
_computing_cell_refinement       'Bruker SAINT v8.18C'
_computing_data_collection       'Bruker APEX-II v2012-2.0'
_computing_data_reduction        'Bruker SAINT v8.18C'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-I'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47622
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.7946
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.125
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1310P)^2^+10.5522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2208
_reflns_number_gt                7951
_reflns_number_total             9517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51212f.txt
_cod_data_source_block           uvic1217
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023344