Synthesis, spectroscopy, structures and antimicrobial activity of mixed-ligand zinc(ii) complexes of 5-nitro-salicylaldehyde thiosemicarbazones
Indoria, Shikha; Lobana, Tarlok S.; Sood, Henna; Arora, Daljit S.; Hundal, Geeta; Jasinski, Jerry P.; New J. Chem. 40 (2016) 3642–; doi:10.1039/C5NJ02822A

data_7055376
_publ_section_title
;
 Synthesis, spectroscopy, structures and antimicrobial activity of
 mixed-ligand zinc(ii) complexes of 5-nitro-salicylaldehyde
 thiosemicarbazones
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              3642
_journal_paper_doi               10.1039/C5NJ02822A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         '4(C18 H14 N6 O3 S Zn), C O'
_chemical_formula_sum            'C73 H60 N24 O13 S4 Zn4'
_chemical_formula_weight         1871.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                103.147(14)
_cell_angle_beta                 92.137(16)
_cell_angle_gamma                98.310(15)
_cell_formula_units_Z            1
_cell_length_a                   10.550(3)
_cell_length_b                   12.969(4)
_cell_length_c                   14.219(4)
_cell_measurement_reflns_used    8231
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.34
_cell_volume                     1869.6(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25644
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bolock
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7552
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                6538
_reflns_number_total             7552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02822a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055375--7055380.cif.
;
_cod_original_cell_volume        1869.5(9)
_cod_database_code               7055376