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_7719643
_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         'C62 H84 Mg2 N4 O2 [+ solvent]'
_chemical_formula_sum            'C62 H84 Mg2 N4 O2'
_chemical_formula_weight         965.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                90
_cell_angle_beta                 113.0130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3415(2)
_cell_length_b                   32.3292(7)
_cell_length_c                   15.7385(3)
_cell_measurement_reflns_used    23485
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      1.774
_cell_volume                     6248.1(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0599
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23485
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.774
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7075
_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            yellow
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         7170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0860
_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^)+(0.0747P)^2^+27.9042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5664
_reflns_number_total             7170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01934f2.cif
_cod_data_source_block           FO7463_(BODDI)2Mg2
_cod_depositor_comments
'Adding full bibliography for 7719641--7719649.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7719643
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              78512
_shelx_hkl_checksum              52151
_shelx_fab_checksum              57789