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#$Date: 2026-04-05 14:06:28 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305368 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/02/7720245.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720245
loop_
_publ_author_name
'Loukopoulos, Edward'
'Fabra, David'
'Melones-Herrero, Jorge'
'Matesanz, Ana I.'
'Viciana, Carmen'
'Platero-Prats, Ana E'
'Sánchez-Pérez, Isabel'
'Quiroga, Adoracion G.'
_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/[σ²(Fo²)+(0.0252P)²+0.7314P] where P=(Fo²+2Fc²)/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 > 2σ(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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.4158(5) 0.38372(15) 0.5822(2) 0.0299(6) Uani d . . . 1 . .
C C2 0.1161(5) 0.42651(15) 0.2765(2) 0.0311(6) Uani d . . . 1 . .
H H2 -0.011377 0.463099 0.235853 0.037000 Uiso calc U . R 1 . .
C C3 0.2390(5) 0.38127(15) 0.1888(2) 0.0296(6) Uani d . . . 1 . .
C C4 0.1249(5) 0.38984(16) 0.0590(2) 0.0358(6) Uani d . . . 1 . .
H H4 -0.025169 0.421123 0.034962 0.043000 Uiso calc U . R 1 . .
C C5 0.2266(5) 0.35360(16) -0.0351(2) 0.0390(7) Uani d . . . 1 . .
H H5 0.145201 0.359581 -0.121765 0.047000 Uiso calc U . R 1 . .
C C6 0.4491(5) 0.30849(15) -0.0006(2) 0.0329(6) Uani d . . . 1 . .
C C7 0.5660(5) 0.29916(15) 0.1275(2) 0.0323(6) Uani d . . . 1 . .
H H7 0.717230 0.268345 0.150684 0.039000 Uiso calc U . R 1 . .
C C8 0.4627(5) 0.33466(15) 0.2212(2) 0.0311(6) Uani d . . . 1 . .
H H8 0.543326 0.327474 0.307768 0.037000 Uiso calc U . R 1 . .
N N1 0.1508(4) 0.42534(12) 0.39989(19) 0.0295(5) Uani d . . . 1 . .
N N2 0.3251(4) 0.36661(12) 0.4619(2) 0.0322(5) Uani d . . . 1 . .
N N3 0.5988(4) 0.33618(14) 0.6494(2) 0.0428(6) Uani d . . . 1 . .
H H3A 0.655287 0.294777 0.612809 0.051000 Uiso calc U . R 1 . .
H H3B 0.662009 0.346532 0.729815 0.051000 Uiso calc U . R 1 . .
Ni Ni1 0.000000 0.500000 0.500000 0.02628(14) Uani d . P S 1 . .
O O1 0.5462(4) 0.27527(12) -0.09674(18) 0.0451(5) Uani d . . D 1 . .
H H1O 0.652(5) 0.2373(16) -0.068(3) 0.062(11) Uiso d . . D 1 . .
S S1 0.30780(13) 0.46476(4) 0.65873(6) 0.03754(19) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C1 N3 . . 118.5(2) ?
N2 C1 S1 . . 123.0(2) ?
N3 C1 S1 . . 118.5(2) ?
N1 C2 C3 . . 131.7(2) ?
C4 C3 C8 . . 117.6(2) ?
C4 C3 C2 . . 115.4(2) ?
C8 C3 C2 . . 126.9(2) ?
C5 C4 C3 . . 121.8(2) ?
C4 C5 C6 . . 119.4(2) ?
O1 C6 C5 . . 117.5(2) ?
O1 C6 C7 . . 122.6(2) ?
C5 C6 C7 . . 119.9(2) ?
C8 C7 C6 . . 120.6(2) ?
C7 C8 C3 . . 120.7(2) ?
C2 N1 N2 . . 115.2(2) ?
C2 N1 Ni1 . . 125.35(17) ?
N2 N1 Ni1 . . 119.40(15) ?
C1 N2 N1 . . 112.6(2) ?
N1 Ni1 N1 3_566 . 180.00(10) ?
N1 Ni1 S1 3_566 . 94.16(6) ?
N1 Ni1 S1 . . 85.84(7) ?
N1 Ni1 S1 3_566 3_566 85.84(7) ?
N1 Ni1 S1 . 3_566 94.16(6) ?
S1 Ni1 S1 . 3_566 180.000000 ?
C1 S1 Ni1 . . 96.25(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N2 . 1.303(3) ?
C1 N3 . 1.332(3) ?
C1 S1 . 1.725(2) ?
C2 N1 . 1.293(3) ?
C2 C3 . 1.463(3) ?
C3 C4 . 1.397(3) ?
C3 C8 . 1.399(3) ?
C4 C5 . 1.381(3) ?
C5 C6 . 1.382(4) ?
C6 O1 . 1.366(3) ?
C6 C7 . 1.385(4) ?
C7 C8 . 1.378(3) ?
N1 N2 . 1.401(3) ?
N1 Ni1 . 1.9187(19) ?
Ni1 S1 . 2.1689(7) ?
Ni1 S1 3_566 2.1689(7) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 S1 3_566 0.940000 2.450000 3.083(2) 124.900000 ?
C7 H7 N3 4_665 0.940000 2.670000 3.581(3) 163.600000 ?
N3 H3B O1 1_556 0.870000 2.390000 2.969(3) 124.400000 ?
O1 H1O N1 4_665 0.853(18) 2.68(3) 3.333(3) 134.(3) ?
O1 H1O N2 4_665 0.853(18) 1.93(2) 2.758(3) 164.(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 C4 . . . . 170.9(3) ?
N1 C2 C3 C8 . . . . -12.6(4) ?
C8 C3 C4 C5 . . . . 0.3(4) ?
C2 C3 C4 C5 . . . . 177.1(2) ?
C3 C4 C5 C6 . . . . -0.9(4) ?
C4 C5 C6 O1 . . . . -178.5(2) ?
C4 C5 C6 C7 . . . . 0.8(4) ?
O1 C6 C7 C8 . . . . 179.2(2) ?
C5 C6 C7 C8 . . . . -0.1(4) ?
C6 C7 C8 C3 . . . . -0.5(4) ?
C4 C3 C8 C7 . . . . 0.4(4) ?
C2 C3 C8 C7 . . . . -176.0(2) ?
C3 C2 N1 N2 . . . . -4.9(4) ?
C3 C2 N1 Ni1 . . . . 171.4(2) ?
N3 C1 N2 N1 . . . . -174.7(2) ?
S1 C1 N2 N1 . . . . 5.8(3) ?
C2 N1 N2 C1 . . . . 159.3(2) ?
Ni1 N1 N2 C1 . . . . -17.3(3) ?
N2 C1 S1 Ni1 . . . . 5.6(2) ?
N3 C1 S1 Ni1 . . . . -173.89(19) ?
