Mono- and Binuclear Chiral N,N,O-Scorpionate Zinc Alkyls as Efficient Initiators for the ROP of rac-Lactide.
Otero, Antonio; Juan, Fernandez-Baeza; SÁNCHEZ-BARBA MERLO, LUIS FERNANDO; Sobrino Ramírez, Sonia; Garcés Osado, Andrés; Lara, Agustin; Rodríguez, Ana María; Dalton Trans.  (2017) –; doi:10.1039/C7DT03045B

data_7044431
_publ_section_title
;
 Mono- and Binuclear Chiral N,N,O-Scorpionate Zinc Alkyls as Efficient
 Initiators for the ROP of rac-Lactide.
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03045B
_journal_year                    2017
_chemical_formula_moiety         'C21 H29 N5 O Zn'
_chemical_formula_sum            'C21 H29 N5 O Zn'
_chemical_formula_weight         432.86
_chemical_name_systematic
;
 ?
;
_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-2013
_audit_update_record
;
2017-07-18 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.966(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.201(3)
_cell_length_b                   15.952(3)
_cell_length_c                   10.310(2)
_cell_measurement_reflns_used    1940
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      18.962
_cell_measurement_theta_min      2.353
_cell_volume                     2169.8(8)
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector, APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14175
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.353
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.2230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2767
_reflns_number_total             3822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03045b2.cif
_cod_data_source_block           4
_cod_original_cell_volume        2169.9(7)
_cod_database_code               7044431
_shelx_estimated_absorpt_t_min   0.739
_shelx_estimated_absorpt_t_max   0.874
_shelxl_version_number           2013-4
_shelx_res_checksum              57702