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_7707147
_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         'C20 H14 N6 O3 S Zn'
_chemical_formula_sum            'C20 H14 N6 O3 S Zn'
_chemical_formula_weight         483.80
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-24
_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                 104.862(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4903(2)
_cell_length_b                   13.9811(4)
_cell_length_c                   15.4215(4)
_cell_measurement_reflns_used    3081
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.3760
_cell_measurement_theta_min      4.3420
_cell_volume                     1977.75(9)
_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    'ShelXT (Sheldrick, 2015)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
  1 omega    0.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000   30.0000 36

  2 omega  -33.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  -90.0000 68

  3 omega   57.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4822  178.0000  -90.0000 46

  4 omega  105.00  147.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -120.0000 42

  5 omega  106.00  153.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 47

  6 omega   94.00  163.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -120.0000 69

  7 omega   94.00  169.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 75

  8 omega   64.00   89.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 25

  9 omega   56.00   87.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 31

 10 omega   44.00   70.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 26

 11 omega   56.00   90.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 34

 12 omega   52.00   78.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 26

 13 omega   41.00   94.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 53

 14 omega   43.00   95.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 52

 15 omega  -83.00  -36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000  -30.0000 47

 16 omega  -95.00  -38.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  -30.0000 57

 17 omega -103.00  -74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000  -60.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0506361000
_diffrn_orient_matrix_UB_12      -0.0642452000
_diffrn_orient_matrix_UB_13      -0.0833556000
_diffrn_orient_matrix_UB_21      0.1494680000
_diffrn_orient_matrix_UB_22      -0.0503609000
_diffrn_orient_matrix_UB_23      0.0232842000
_diffrn_orient_matrix_UB_31      -0.0576509000
_diffrn_orient_matrix_UB_32      -0.0738330000
_diffrn_orient_matrix_UB_33      0.0565822000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6846
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         71.463
_diffrn_reflns_theta_min         4.336
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88796
_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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0711P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3299
_reflns_number_total             3760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00657f2.cif
_cod_data_source_block           jpl-139
_cod_depositor_comments
'Adding full bibliography for 7707144--7707147.cif.'
_cod_original_cell_volume        1977.74(10)
_cod_database_code               7707147
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C22 H20 N6 S O3 Zn'
_chemical_oxdiff_usercomment     'Lobana's JPL-139'
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C17(H17),
 C18(H18), C19(H19)
;
_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id 'JPL 139'
_olex2_submission_special_instructions 'No special instructions were received'