Synergy of experimental and computational chemistry: structure and biological activity of Zn(II) hydrazone complexes.
Savić, Milica; Pevec, Andrej; Stevanović, Nevena; Novaković, Irena; Matić, Ivana Z; Petrović, Nina; Stanojković, Tatjana; Milčić, Karla; Zlatar, Matija; Turel, Iztok; Čobeljić, Božidar; Milčić, Miloš; Gruden, Maja; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13436–13453; doi:10.1039/d4dt01353k

data_7716715
_publ_section_title
;
 Synergy of experimental and computational chemistry: structure and
 biological activity of Zn(II) hydrazone complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13436
_journal_page_last               13453
_journal_paper_doi               10.1039/d4dt01353k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C24 H34 B2 Br2 F8 N8 O2 Zn'
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_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2024-03-13 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_volume                     3454.5(3)
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_computing_publication_material  'WinGX (Farrugia, 1999)'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0387
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.509
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.400
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_refine_diff_density_max         1.159
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_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+5.2058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3148
_reflns_number_total             3959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01353k2.cif
_cod_data_source_block           '[ZnL2](BF4)2'
_cod_depositor_comments
'Adding full bibliography for 7716713--7716715.cif.'
_cod_database_code               7716715
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.370
_shelx_estimated_absorpt_t_max   0.456
_shelx_res_checksum              3373
_shelx_hkl_checksum              63693