Reactions of Cyanoboranes with a Palladium−PMe3Complex: Mechanism for the Catalytic Cyanoboration of Alkynes
Suginome, Michinori; Yamamoto, Akihiko; Sasaki, Taisuke; Murakami, Masahiro; Organometallics 25 (2006) 2911–; doi:10.1021/om060246y

data_4075358
_publ_section_title
;
 Reactions of Cyanoboranes with a Palladium&#x2212;PMe3Complex:&#x00A0;
 Mechanism for the Catalytic Cyanoboration of Alkynes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2911
_journal_paper_doi               10.1021/om060246y
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C19 H41 B N2 O P2 Pd '
_chemical_formula_sum            'C19 H41 B N2 O P2 Pd'
_chemical_formula_weight         492.70
_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                 110.201(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1207(3)
_cell_length_b                   27.7759(9)
_cell_length_c                   10.5276(5)
_cell_measurement_reflns_used    18598
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2502.96(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_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_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23522
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4267
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.04500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                4267
_reflns_number_total             5744
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            om060246ysi20060427_113455.cif
_cod_data_source_block           yamamoto2
_cod_original_cell_volume        2503.0(2)
_cod_original_formula_sum        'C19 H41 B N2 O P2 Pd '
_cod_database_code               4075358