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_4082047
_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         'C40 H38 Li N4 O4.2C4 H8 O'
_chemical_formula_sum            'C48 H54 Li2 N4 O6'
_chemical_formula_weight         796.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.890(2)
_cell_length_b                   15.632(3)
_cell_length_c                   14.782(3)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.765
_cell_measurement_theta_min      2.897
_cell_volume                     2209.4(8)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37203
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.240
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.43
_platon_squeeze_details
;
;
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0646
_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^)+(0.1410P)^2^+0.4193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2208
_reflns_number_gt                2826
_reflns_number_total             3870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400940f_si_002.cif
_cod_data_source_block           1.2THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2209.3(8)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4082047