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_1544602
_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         'C56 H72 F12 N4 O2 Si2 Zn2'
_chemical_formula_sum            'C56 H72 F12 N4 O2 Si2 Zn2'
_chemical_formula_weight         1248.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 110.910(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3281(6)
_cell_length_b                   24.0698(13)
_cell_length_c                   13.5639(6)
_cell_measurement_reflns_used    9241
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5150
_cell_measurement_theta_min      2.3340
_cell_volume                     3454.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_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    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            139559
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.168
_platon_squeeze_details
;
The unit cell contains 4 disordered molecules of toluene which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7623
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0310P)^2^+2.6115P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                7048
_reflns_number_total             7623
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6sc04477h2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 1544602--1544603.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1544602
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              5939
_shelx_fab_checksum              47541