Homoleptic and heteroleptic ketodiiminate zinc complexes for the ROP of cyclic l-lactide
Glöckler, Eduard; Kapp, Leon; Wölper, Christoph; Schumacher, Marcel; Gröschel, André H.; Schulz, Stephan; RSC Advances 13 (2023) 29879–29885; doi:10.1039/D3RA06529D

data_7247502
_publ_section_title
;
 Homoleptic and heteroleptic ketodiiminate zinc complexes for the ROP of
 cyclic l-lactide
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              29879
_journal_page_last               29885
_journal_paper_doi               10.1039/D3RA06529D
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C27 H42 N4 O Zn2'
_chemical_formula_weight         569.38
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-06-12 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                98.388(4)
_cell_angle_beta                 95.725(4)
_cell_angle_gamma                106.622(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9884(6)
_cell_length_b                   8.0941(7)
_cell_length_c                   22.3164(18)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.24
_cell_measurement_theta_min      2.66
_cell_volume                     1352.55(19)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            92625
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.268
_diffrn_reflns_theta_min         2.664
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       tablet
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         10387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0322P)^2^+0.5120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8666
_reflns_number_total             10387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra06529d2.cif
_cod_data_source_block           eg_bangam
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1352.54(19)
_cod_database_code               7247502
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.657
_shelx_estimated_absorpt_t_max   0.915
_shelx_res_checksum              46660