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_7716714
_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            'C14 H17 Br N6 O3 Zn'
_chemical_formula_weight         462.61
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-13 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                95.579(4)
_cell_angle_beta                 92.748(4)
_cell_angle_gamma                110.231(4)
_cell_formula_units_Z            2
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_cell_length_b                   9.8974(5)
_cell_length_c                   13.2682(6)
_cell_measurement_reflns_used    4902
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.8770
_cell_volume                     914.44(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
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_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.999
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10782
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.848
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61668
_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            colourless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.296
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0915P)^2^+2.0301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3284
_reflns_number_total             4195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01353k2.cif
_cod_data_source_block           '[ZnL(OCN)2]'
_cod_depositor_comments
'Adding full bibliography for 7716713--7716715.cif.'
_cod_database_code               7716714
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.270
_shelx_estimated_absorpt_t_max   0.718
_shelx_res_checksum              41754
_shelx_hkl_checksum              80131