N,N,O-Tridentate Mixed Lithium‒Magnesium and Lithium‒Aluminum Complexes: Synthesis, Characterization, and Catalytic Activities
Hua, Yupeng; Guo, Zhiqiang; Han, Hongfei; Wei, Xuehong; Organometallics 36 (2017) 877–; doi:10.1021/acs.organomet.6b00921

data_4087019
_publ_section_title
;
 N,N,O-Tridentate Mixed Lithium--Magnesium and Lithium--Aluminum
 Complexes: Synthesis, Characterization, and Catalytic Activities
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              877
_journal_paper_doi               10.1021/acs.organomet.6b00921
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C56 H118 Li6 Mg2 N8 O6'
_chemical_formula_weight         1089.84
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.3980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3602(4)
_cell_length_b                   18.6577(6)
_cell_length_c                   14.2800(4)
_cell_measurement_reflns_used    8294
_cell_measurement_temperature    73(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.08
_cell_volume                     3257.84(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      73(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24617
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.987
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     1015
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+3.5858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4181
_reflns_number_total             5749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00921_si_002.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
'Adding full bibliography for 4087017--4087021.cif.'
_cod_database_code               4087019
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              7423
_shelx_hkl_checksum              62289