Benzyltriboronates: Building Blocks for Diastereoselective Carbon-Carbon Bond Formation.
Palmer, W. Neil; Zarate, Cayetana; Chirik, Paul J.; Journal of the American Chemical Society 139 (2017) 2589–2592; doi:10.1021/jacs.6b12896

data_4125580
_publ_section_title
;
 Benzyltriboronates: Building Blocks for Diastereoselective Carbon-Carbon
 Bond Formation.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2589
_journal_page_last               2592
_journal_paper_doi               10.1021/jacs.6b12896
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C24 H50 N2 Ni Si2'
_chemical_formula_weight         481.53
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 105.0250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8039(4)
_cell_length_b                   10.8191(3)
_cell_length_c                   19.1497(6)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.33
_cell_volume                     2762.15(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP 3 (Farraguia, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR 92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12952
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.630
_diffrn_reflns_theta_min         2.181
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker AXS)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.590
_exptl_crystal_size_min          0.430
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.3104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6654
_reflns_number_total             7738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b12896_si_001.cif
_cod_data_source_block           wnp56
_cod_depositor_comments
'Adding full bibliography for 4125580--4125583.cif.'
_cod_database_code               4125580
_shelxl_version_number           2014-3
_shelx_res_checksum              60022
_shelx_hkl_checksum              24125