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_2021103
_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          '[Mg (C15 H23 O)2 (C4 H8 O)2]'
_chemical_formula_moiety         'C38 H62 Mg O4'
_chemical_formula_sum            'C38 H62 Mg O4'
_chemical_formula_weight         607.18
_chemical_name_common
;
Magnesium bis(4-methyl-2,6-di(tert-butyl)phenoxide) bis(tetrahydrofuranate)
;
_chemical_name_systematic
Bis(2,6-di-<i>tert</i>-butyl-4-methylphenolato-\k<i>O</i>)bis(tetrahydrofuran-\k<i>O</i>)magnesium
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 106.954(4)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   16.847(3)
_cell_length_b                   15.6786(18)
_cell_length_c                   21.787(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     5504.7(13)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
APEX2 (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  0.0359
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69149
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         0.977
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.395
_exptl_crystal_size_min          0.371
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.205
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.07(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         29225
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0599P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                20602
_reflns_number_total             29225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3221sup1.cif
_cod_data_source_block           Mg
_cod_original_cell_volume        5504.9(12)
_cod_database_code               2021103
_cod_database_fobs_code          2021103
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              89657
_shelx_res_checksum              42295