Syntheses, characterizations and catalytic properties of three zinc complexes and one lithium compound chelated by β-diketiminate ligands
Lu, Yanhua; Li, Yafei; She, Yeye; Jia, Chaohong; Li, Yahong; New Journal of Chemistry 47 (2023) 8933–8941; doi:10.1039/D3NJ00713H

data_7062438
_publ_section_title
;
 Syntheses, characterizations and catalytic properties of three zinc
 complexes and one lithium compound chelated by \b-diketiminate ligands
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8933
_journal_page_last               8941
_journal_paper_doi               10.1039/D3NJ00713H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C34 H47 N3 Zn'
_chemical_formula_sum            'C34 H47 N3 Zn'
_chemical_formula_weight         563.11
_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     dual
_audit_creation_date             2023-03-08
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-03-10 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                87.784(2)
_cell_angle_beta                 74.010(2)
_cell_angle_gamma                88.444(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7865(5)
_cell_length_b                   10.9488(6)
_cell_length_c                   14.5720(7)
_cell_measurement_reflns_used    7357
_cell_measurement_temperature    120.01
_cell_measurement_theta_max      27.442
_cell_measurement_theta_min      2.252
_cell_volume                     1499.64(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.01
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45444
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.862
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1041 before and 0.0801 after correction. The Ratio of minimum to maximum transmission is 0.9250. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0384P)^2^+0.7705P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3979
_reflns_number_total             5223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00713h2.cif
_cod_data_source_block           h
_cod_depositor_comments
'Adding full bibliography for 7062437--7062439.cif.'
_cod_database_code               7062438
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.849
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C17(H17), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C33(H33A,H33B), C26(H26A,H26B), C21(H21A,H21B), C23(H23A,
 H23B), C14(H14A,H14B), C19(H19A,H19B), C13(H13A,H13B), C15(H15A,H15B),
 C16(H16A,H16B), C20(H20A,H20B), C25(H25A,H25B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C8(H8), C10(H10), C3(H3), C30(H30)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_shelx_res_checksum              28740
_olex2_submission_special_instructions 'No special instructions were received'