Mono- and dinuclear β-oxo-δ-diiminate (BODDI) based catalysts for the ring-opening polymerization of L-lactide.
Seifert, Fabian; Piesik, Dirk F.-J.; Portwich, Flavio L.; Kowalke, Janine; Seifert, Andreas; Matsidik, Rukiya; Görls, Helmar; Sommer, Michael; Harder, Sjoerd; Kretschmer, Robert; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15780–15794; doi:10.1039/d5dt01934f

data_7719641
_publ_section_title
;
 Mono- and dinuclear &#x3b2;-oxo-&#x3b4;-diiminate (BODDI) based catalysts
 for the ring-opening polymerization of L-lactide.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15780
_journal_page_last               15794
_journal_paper_doi               10.1039/d5dt01934f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C41 H69 Mg N3 O2 Si2'
_chemical_formula_sum            'C41 H69 Mg N3 O2 Si2'
_chemical_formula_weight         716.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                83.413(2)
_cell_angle_beta                 87.080(3)
_cell_angle_gamma                67.000(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1445(3)
_cell_length_b                   10.0879(4)
_cell_length_c                   25.7821(11)
_cell_measurement_reflns_used    35374
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      0.795
_cell_volume                     2174.80(15)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35374
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         0.795
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         9729
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+0.2128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6596
_reflns_number_total             9729
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01934f2.cif
_cod_data_source_block           FO7332_(BODDI)H(MgHMDS)
_cod_depositor_comments
'Adding full bibliography for 7719641--7719649.cif.'
_cod_database_code               7719641
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              70496
_shelx_hkl_checksum              68254