Ligand and Metal-Centred Reactivity in 2,6-bis(imino)-1,4-dihydropyridinate Zn(II) alkyls: the dual behaviour of an intriguing type of complex.
Delgado-Collado, Juan Manuel; Gallardo-Villagrán, Manuel; Alvarez González, Eleuterio; Campora, Juan; Rodríguez Delgado, Antonio; Dalton Transactions  (2023) –; doi:10.1039/D3DT01492D

data_7713353
_publ_section_title
;
 Ligand and Metal-Centred Reactivity in
 2,6-bis(imino)-1,4-dihydropyridinate Zn(II) alkyls: the dual behaviour of
 an intriguing type of complex.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01492D
_journal_year                    2023
_chemical_formula_moiety         'C48 H49 F18 N3 O2 Zn'
_chemical_formula_sum            'C48 H49 F18 N3 O2 Zn'
_chemical_formula_weight         1107.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-28 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.083(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6039(5)
_cell_length_b                   12.8166(8)
_cell_length_c                   18.7166(11)
_cell_measurement_reflns_used    5530
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.45
_cell_volume                     2487.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.37
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
; 
 Bruker-AXS, D8 QUEST ECO, PHOTON II area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34883
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_min         1.940
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.035(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         8705
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0698P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                7102
_reflns_number_total             8705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01492d2.cif
_cod_data_source_block           3-F9
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7713353
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              2250