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_7720246
_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            'C40 H50 N12 Ni O10 S2'
_chemical_formula_weight         981.75
_chemical_name_common            CV14.3_150K
_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     other
_audit_update_record
;
2025-07-29 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                76.331(2)
_cell_angle_beta                 86.624(3)
_cell_angle_gamma                83.694(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1806(6)
_cell_length_b                   11.4484(9)
_cell_length_c                   13.8901(10)
_cell_measurement_reflns_used    6077
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      26.1373
_cell_measurement_theta_min      2.8557
_cell_volume                     1102.16(15)
_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 1365)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      150.(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       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7967
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_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 orange-brown'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0466P)^2^+0.2149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3215
_reflns_number_total             4029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03008k2.cif
_cod_data_source_block           03719
_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               7720246
_shelx_res_checksum              19229
_shelx_hkl_checksum              8710