Phenoxide and alkoxide complexes of Mg, Al and Zn, and their use for the ring-opening polymerization of ε-caprolactone with initiators of different natures
Minyaev, Mikhail E.; Nifant'ev, Ilya E.; Shlyakhtin, Andrey V.; Ivchenko, Pavel V.; Lyssenko, Konstantin A.; Acta Crystallographica Section C 74 (2018) 548–557; doi:10.1107/S2053229618005090

data_2021105
_publ_section_title
;
 Phenoxide and alkoxide complexes of Mg, Al and Zn, and their use for the
 ring-opening polymerization of \e-caprolactone with initiators of
 different natures
;
_journal_coeditor_code           LG3221
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              548
_journal_page_last               557
_journal_paper_doi               10.1107/S2053229618005090
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Zn7 (C2 H5)6 (C7 H7 O1)8]'
_chemical_formula_moiety         'C68 H86 O8 Zn7'
_chemical_formula_sum            'C68 H86 O8 Zn7'
_chemical_formula_weight         1488.95
_chemical_name_systematic
;
Octakis(\m~3~-benzyloxo-\k<i>O</i>:\k<i>O</i>:\k<i>O</i>)hexaethylheptazinc
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9163(5)
_cell_length_b                   20.4248(7)
_cell_length_c                   23.0316(8)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.462
_cell_measurement_theta_min      2.502
_cell_volume                     6546.4(4)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\w 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  0.0335
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            75283
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         1.768
_exptl_absorpt_coefficient_mu    2.573
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         9558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+4.2408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                8071
_reflns_number_total             9558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3221sup1.cif
_cod_data_source_block           Zn
_cod_database_code               2021105
_shelx_estimated_absorpt_t_min   0.418
_shelx_estimated_absorpt_t_max   0.522
_shelx_hkl_checksum              97001
_shelx_res_checksum              58272
_cod_database_fobs_code 2021105