Synthesis of new asymmetric substituted boron amidines - reactions with CO and transfer hydrogenations of phenylacetylene.
Cabrera, Alan R.; Rojas, Rene S.; Valderrama, Mauricio; Plüss, Pascal; Berke, Heinz; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19606–19614; doi:10.1039/c5dt01966d

data_7035707
_publ_section_title
;
 Synthesis of new asymmetric substituted boron amidines - reactions with
 CO and transfer hydrogenations of phenylacetylene.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19606
_journal_page_last               19614
_journal_paper_doi               10.1039/c5dt01966d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C35.5 H26 B F15 N2'
_chemical_formula_weight         776.39
_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   'at N and B from difmap, others geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc148phl
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-24 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                72.6580(10)
_cell_angle_beta                 82.8280(10)
_cell_angle_gamma                66.7880(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9877(2)
_cell_length_b                   11.1552(2)
_cell_length_c                   18.1937(3)
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     1778.22(6)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16889
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_correction_T_min  0.9334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+1.1574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                5226
_reflns_number_total             6108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01966d2.cif
_cod_data_source_block           erk6469
_cod_depositor_comments
'Adding full bibliography for 7035706--7035708.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C35.50 H26 B F15 N2'
_cod_database_code               7035707