Synthesis and Structure of Homo- and Heterometallic Lithium‒Magnesium Complexes and Their Reactivity in the ROP ofrac-Lactide
Gallegos, Carlos; Tabernero, Vanessa; Garc\?ía-Valle, Francisco M.; Mosquera, Marta E. G.; Cuenca, Tomás; Cano, Jesús; Organometallics 32 (2013) 6624–; doi:10.1021/om400940f

data_4082049
_publ_section_title
;
 Synthesis and Structure of Homo- and Heterometallic Lithium--Magnesium
 Complexes and Their Reactivity in the ROP ofrac-Lactide
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6624
_journal_paper_doi               10.1021/om400940f
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C96 H66 Li2 Mg2 N12 O6.3C6 H6'
_chemical_formula_sum            'C114 H84 Li2 Mg2 N12 O6'
_chemical_formula_weight         1780.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.283(4)
_cell_angle_beta                 91.199(7)
_cell_angle_gamma                111.280(5)
_cell_formula_units_Z            1
_cell_length_a                   12.5320(8)
_cell_length_b                   14.1422(8)
_cell_length_c                   15.7838(10)
_cell_measurement_reflns_used    95
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.034
_cell_measurement_theta_min      3.087
_cell_volume                     2305.0(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40583
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.273
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.344
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0699
_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^)+(0.1025P)^2^+3.0624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2548
_reflns_number_gt                5538
_reflns_number_total             10405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400940f_si_002.cif
_cod_data_source_block           3.3C6D6
_cod_original_cell_volume        2305.0(2)
_cod_database_code               4082049