Unsymmetrical β-diketiminate magnesium(i) complexes: syntheses and application in catalytic hydroboration of alkyne, nitrile and carbonyl compounds
Li, Jia; Luo, Man; Sheng, Xingchao; Hua, Haiming; Yao, Weiwei; Pullarkat, Sumod A.; Xu, Li; Ma, Mengtao; Organic Chemistry Frontiers 5 (2018) 3538–; doi:10.1039/C8QO00720A

data_1554385
_publ_section_title
;
 Unsymmetrical \b-diketiminate magnesium(i) complexes: syntheses and
 application in catalytic hydroboration of alkyne, nitrile and carbonyl
 compounds
;
_journal_issue                   24
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              3538
_journal_paper_doi               10.1039/C8QO00720A
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C54 H53 Mg N2'
_chemical_formula_sum            'C54 H53 Mg N2'
_chemical_formula_weight         754.29
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-02 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.495(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4271(14)
_cell_length_b                   17.954(2)
_cell_length_c                   20.908(3)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.333
_cell_measurement_theta_min      2.2575
_cell_volume                     4281.6(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38616
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         2.115
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       Block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.047
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         10668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+1.9661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7587
_reflns_number_total             10690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qo00720a2.cif
_cod_data_source_block           4444_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1554385
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91899
_shelx_hkl_checksum              39259