Synthesis and structure of a magnesium-amidoborane complex and its role in catalytic formation of a new bis-aminoborane ligand.
Spielmann, Jan; Bolte, Michael; Harder, Sjoerd; Chemical communications (Cambridge, England)  (2009) 6934–6936; doi:10.1039/b914979a

data_7105045
_publ_section_title
;
 Synthesis and structure of a magnesium-amidoborane complex and its
 role in catalytic formation of a new bis-aminoborane ligand.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6934
_journal_page_last               6936
_journal_paper_doi               10.1039/b914979a
_journal_year                    2009
_chemical_formula_sum            'C24 H37 B N2'
_chemical_formula_weight         364.36
_chemical_name_common            HB(NHDIPP)2
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.727(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2052(9)
_cell_length_b                   10.3128(9)
_cell_length_c                   11.5048(11)
_cell_measurement_temperature    123(2)
_cell_volume                     1146.71(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14398
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9705
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.9(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0487P)^2^+0.0160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                5329
_reflns_number_total             6317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914979a.txt
_cod_data_source_block           hasj170
_cod_depositor_comments
;

2018-01-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C12 H18.50 B0.50 N'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     182.18
_cod_database_code               7105045