Unique reactivity of an α-ketiminopyridine ligand with metal‒alkyls: Synthesis and ROP of ε-caprolactone
Novák, Miroslav; Jambor, Roman; Růžičková, Zdeňka; Podzimek, Štěpán; New Journal of Chemistry 45 (2021) 3800–3808; doi:10.1039/D0NJ05498D

data_7060317
_publ_section_title
;
 Unique reactivity of an \a-ketiminopyridine ligand with metal--alkyls:
 Synthesis and ROP of \e-caprolactone
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3800
_journal_page_last               3808
_journal_paper_doi               10.1039/D0NJ05498D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C24 H36 N2 O Zn'
_chemical_formula_weight         433.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-01-06 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.630(2)
_cell_angle_gamma                90
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_cell_length_b                   18.9533(8)
_cell_length_c                   13.5059(7)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
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_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40188
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         2.437
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             928
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_exptl_crystal_size_min          0.211
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_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         5510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0483P)^2^+1.9616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5003
_reflns_number_total             5510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05498d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7060316--7060319.cif.'
_cod_original_cell_volume        2383.11(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060317
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.525
;
_shelx_res_checksum              83691