Structural features and antibacterial activity of Ni(II) thiosemicarbazones in a zirconium metal-organic framework composite.
Loukopoulos, Edward; Fabra, David; Melones-Herrero, Jorge; Matesanz, Ana I.; Viciana, Carmen; Platero-Prats, Ana E; Sánchez-Pérez, Isabel; Quiroga, Adoracion G.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 5130–5138; doi:10.1039/d5dt03008k

data_7720245
_publ_section_title
;
 Structural features and antibacterial activity of Ni(II)
 thiosemicarbazones in a zirconium metal-organic framework composite.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5130
_journal_page_last               5138
_journal_paper_doi               10.1039/d5dt03008k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C16 H16 N6 Ni O2 S2'
_chemical_formula_weight         447.18
_chemical_name_common            CV8_250K
_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   mixed
_audit_update_record
;
2025-07-29 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.787(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3593(3)
_cell_length_b                   16.3702(7)
_cell_length_c                   10.7142(5)
_cell_measurement_reflns_used    4711
_cell_measurement_temperature    250.(2)
_cell_measurement_theta_max      23.8461
_cell_measurement_theta_min      3.1616
_cell_volume                     916.67(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      250.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26769
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.90
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'clear intense yellow-green'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1679
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0252P)^2^+0.7314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                1373
_reflns_number_total             1679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03008k2.cif
_cod_data_source_block           03685
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7720245--7720246.cif.
;
_cod_database_code               7720245
_shelx_res_checksum              32731
_shelx_hkl_checksum              58291