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_7719649
_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         'C45 H77 Ca N3 O3 Si2 [+ solvent]'
_chemical_formula_sum            'C45 H77 Ca N3 O3 Si2'
_chemical_formula_weight         804.35
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                110.232(5)
_cell_angle_beta                 92.501(5)
_cell_angle_gamma                90.094(5)
_cell_formula_units_Z            4
_cell_length_a                   15.087(2)
_cell_length_b                   17.032(3)
_cell_length_c                   22.799(4)
_cell_measurement_reflns_used    74629
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      1.274
_cell_volume                     5490.9(16)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20718
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.274
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6075
_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            light_yellow
_exptl_crystal_density_diffrn    0.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         20718
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0892
_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^)+(0.1228P)^2^+13.8674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.2661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14429
_reflns_number_total             20718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01934f2.cif
_cod_data_source_block           FO7202_(BODDI)H(CaHMDS)
_cod_depositor_comments
'Adding full bibliography for 7719641--7719649.cif.'
_cod_original_cell_volume        5491.2(15)
_cod_database_code               7719649
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              37158
_shelx_hkl_checksum              5247
_shelx_fab_checksum              93286