A Lewis acid β-diiminato-zinc-complex as all-rounder for co- and terpolymerisation of various epoxides with carbon dioxide
Reiter, M.; Vagin, S.; Kronast, A.; Jandl, C.; Rieger, B.; Chem. Sci. 8 (2017) 1876–; doi:10.1039/C6SC04477H

data_1544603
_publ_section_title
;
 A Lewis acid \b-diiminato-zinc-complex as all-rounder for co- and
 terpolymerisation of various epoxides with carbon dioxide
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1876
_journal_paper_doi               10.1039/C6SC04477H
_journal_volume                  8
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C31 H45 F6 N3 Si2 Zn'
_chemical_formula_sum            'C31 H45 F6 N3 Si2 Zn'
_chemical_formula_weight         695.27
_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
_audit_update_record
;
2016-10-06 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                91.643(5)
_cell_angle_beta                 107.641(5)
_cell_angle_gamma                115.266(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5225(11)
_cell_length_b                   11.8495(13)
_cell_length_c                   16.4988(18)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.3246
_cell_measurement_theta_min      2.2027
_cell_volume                     1742.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41885
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.227
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0479P)^2^+2.1134P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                6403
_reflns_number_total             7111
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6sc04477h2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 1544602--1544603.cif.'
_cod_database_code               1544603
_shelx_res_checksum              78800