ChiralN,N,O-Scorpionate Zinc Alkyls as Effective and Stereoselective Initiators for the Living ROP of Lactides
Otero, Antonio; Fernández-Baeza, Juan; Sánchez-Barba, Luis F.; Tejeda, Juan; Honrado, Manuel; Garcés, Andrés; Lara-Sánchez, Agustín; Rodríguez, Ana M.; Organometallics 31 (2012) 4191–; doi:10.1021/om300146n

data_4078428
_publ_section_title
;
 ChiralN,N,O-Scorpionate Zinc Alkyls as Effective and Stereoselective
 Initiators for the Living ROP of Lactides
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              4191
_journal_paper_doi               10.1021/om300146n
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C36 H60 N8 O2 Zn2, 2(C7 H8)'
_chemical_formula_sum            'C50 H76 N8 O2 Zn2'
_chemical_formula_weight         951.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                101.709(8)
_cell_angle_beta                 92.045(10)
_cell_angle_gamma                90.519(7)
_cell_formula_units_Z            1
_cell_length_a                   9.0973(11)
_cell_length_b                   11.1423(15)
_cell_length_c                   13.1146(16)
_cell_measurement_reflns_used    2364
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      23.169
_cell_measurement_theta_min      2.696
_cell_volume                     1300.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7759
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.8453
_exptl_absorpt_correction_T_min  0.7474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.0440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                3714
_reflns_number_total             4469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300146n_si_001.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078428