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_7247503
_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 H48 N4 O Zn'
_chemical_formula_weight         510.06
_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-2017/1
_audit_update_record
;
2023-06-12 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                81.3299(17)
_cell_angle_beta                 81.6550(17)
_cell_angle_gamma                74.9858(17)
_cell_formula_units_Z            2
_cell_length_a                   8.0513(4)
_cell_length_b                   12.3749(6)
_cell_length_c                   14.7581(7)
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.55
_cell_measurement_theta_min      3.05
_cell_volume                     1395.29(12)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_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(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            71276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.538
_diffrn_reflns_theta_min         3.048
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 TWINABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0492P)^2^+0.8905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5551
_reflns_number_total             5871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra06529d2.cif
_cod_data_source_block           eg_l3hzncp2_tw5
_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_database_code               7247503
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.710
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              17669