Copolymerization of Cyclic Esters Controlled by Chiral NNO-Scorpionate Zinc Initiators
Honrado, Manuel; Otero, Antonio; Fernández-Baeza, Juan; Sánchez-Barba, Luis F.; Garcés, Andrés; Lara-Sánchez, Agustín; Rodríguez, Ana M.; Organometallics 35 (2016) 189–; doi:10.1021/acs.organomet.5b00919

data_4086386
_publ_section_title
;
 Copolymerization of Cyclic Esters Controlled by Chiral NNO-Scorpionate
 Zinc Initiators
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              189
_journal_paper_doi               10.1021/acs.organomet.5b00919
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C22 H32 N4 O Zn2'
_chemical_formula_sum            'C22 H32 N4 O Zn2'
_chemical_formula_weight         499.25
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                73.399(9)
_cell_angle_beta                 72.122(9)
_cell_angle_gamma                79.147(9)
_cell_formula_units_Z            2
_cell_length_a                   9.6213(15)
_cell_length_b                   10.0330(17)
_cell_length_c                   15.394(2)
_cell_measurement_reflns_used    4596
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      21.644
_cell_measurement_theta_min      2.844
_cell_volume                     1347.0(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18642
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         1.433
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.0549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4136
_reflns_number_total             5462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00919_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4086386--4086387.cif.'
_cod_database_code               4086386
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.900
_shelxl_version_number           2013-4
_shelx_res_checksum              88093
_shelx_hkl_checksum              65328
_shelx_fab_checksum              3247