Synthesis of (3-nitro-2-oxo-benzaldehyde thiosemicarbazonato)-zinc(II) complexes: the position of nitro group in phenyl ring alters antimicrobial activity against <i>K. pneumoniae</i> 1, <i>S. typhimurium</i> 2, MRSA and <i>C. albicans</i>.
Lobana, Tarlok S.; Indoria, Shikha; Sood, Henna; Arora, Daljit S.; Kaur, Manpreet; Jasinski, Jerry P.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6823–6833; doi:10.1039/d1dt00657f

data_7707144
_publ_section_title
;
 Synthesis of (3-nitro-2-oxo-benzaldehyde thiosemicarbazonato)-zinc(II)
 complexes: the position of nitro group in phenyl ring alters
 antimicrobial activity against <i>K. pneumoniae</i> 1, <i>S.
 typhimurium</i> 2, MRSA and <i>C. albicans</i>.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6823
_journal_page_last               6833
_journal_paper_doi               10.1039/d1dt00657f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C24 H18 N6 O3 S Zn'
_chemical_formula_sum            'C24 H18 N6 O3 S Zn'
_chemical_formula_weight         535.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-04-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2021-03-24 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.63257(14)
_cell_length_b                   16.0028(3)
_cell_length_c                   31.8147(5)
_cell_measurement_reflns_used    14803
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5080
_cell_measurement_theta_min      4.6840
_cell_volume                     4904.18(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
  1 omega   -2.00   36.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000    0.0000 38

  2 omega    5.00   34.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  -30.0000 29

  3 omega    7.00   33.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   77.0000    0.0000 26

  4 omega   77.00  103.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       35.1697  178.0000  -30.0000 26

  5 omega  108.00  138.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 30

  6 omega   99.00  176.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 77

  7 omega  107.00  158.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 51

  8 omega   96.00  178.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 82

  9 omega   81.00  106.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 25

 10 omega   68.00  115.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 47

 11 omega   79.00  105.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 26

 12 omega   45.00   98.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 53

 13 omega   50.00   76.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 26

 14 omega   42.00  106.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -90.0000 64

 15 omega   59.00   88.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 29

 16 omega   54.00  116.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   30.0000 62

 17 omega   62.00  109.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 47

 18 omega   58.00  135.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  120.0000 77

 19 omega   72.00  113.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 41

 20 omega   52.00   91.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 39

 21 omega   41.00   92.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 51

 22 omega   53.00   79.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 26

 23 omega   46.00   96.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 50

 24 omega   39.00   86.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 47

 25 omega   38.00   65.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 27

 26 omega   11.00   37.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       35.1697  -96.0000  -53.0000 26

 27 omega   45.00   72.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       35.1697  -96.0000  -53.0000 27

 28 omega   49.00   74.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       35.1697  -99.0000   30.0000 25

 29 omega   30.00   71.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       35.1697  -99.0000  120.0000 41

 30 omega   92.00  176.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 84

 31 omega   -4.00   74.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       35.1697  -99.0000 -150.0000 78

 32 omega  -45.00   -2.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  -30.0000 43

 33 omega  -41.00  -12.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   77.0000    0.0000 29

 34 omega  -46.00  -16.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000    0.0000 30

 35 omega  -50.00   31.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000 -120.0000 81

 36 omega  -89.00  -17.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   90.0000 72

 37 omega -100.00  -33.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   60.0000 67

 38 omega -101.00  -39.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   30.0000 62

 39 omega -102.00  -50.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000 -150.0000 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0040365000
_diffrn_orient_matrix_UB_12      0.0336378000
_diffrn_orient_matrix_UB_13      -0.0453810000
_diffrn_orient_matrix_UB_21      -0.1597560000
_diffrn_orient_matrix_UB_22      0.0048178000
_diffrn_orient_matrix_UB_23      -0.0003820000
_diffrn_orient_matrix_UB_31      0.0071871000
_diffrn_orient_matrix_UB_32      0.0900021000
_diffrn_orient_matrix_UB_33      0.0169505000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39891
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.355
_diffrn_reflns_theta_min         5.369
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0509P)^2^+6.1879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4257
_reflns_number_total             4723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00657f2.cif
_cod_data_source_block           jpl-162
_cod_depositor_comments
'Adding full bibliography for 7707144--7707147.cif.'
_cod_original_cell_volume        4904.17(13)
_cod_database_code               7707144
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C18 H16 N6 O3 S Zn'
_chemical_oxdiff_usercomment     'Lobana's JPL-162'
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22),
  C23(H23), C24(H24)
;
_shelx_res_checksum              12982
_shelx_hkl_checksum              94904
_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id JPL-162
_olex2_submission_special_instructions 'No special instructions were received'