Revealing the supramolecular features of two Zn(ii) complexes derived from a new hydrazone ligand: a combined crystallographic, theoretical and antibacterial study
Pramanik, Samit; Hossain, Anowar; Pathak, Sudipta; Ghosh Chowdhury, Sougata; Karmakar, Parimal; Frontera, Antonio; Mukhopadhyay, Subrata; CrystEngComm 25 (2023) 866–876; doi:10.1039/D2CE01445A

data_7246016
_publ_section_title
;
 Revealing the supramolecular features of two Zn(ii) complexes derived
 from a new hydrazone ligand: a combined crystallographic, theoretical and
 antibacterial study
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              866
_journal_page_last               876
_journal_paper_doi               10.1039/D2CE01445A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C11 H12 Cl3 N5 O Zn, H2 O'
_chemical_formula_sum            'C11 H14 Cl3 N5 O2 Zn'
_chemical_formula_weight         420.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-09-28 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.063(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.473(4)
_cell_length_b                   13.927(6)
_cell_length_c                   13.293(5)
_cell_measurement_reflns_used    4022
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.842
_cell_measurement_theta_min      2.158
_cell_volume                     1693.5(12)
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_molecular_graphics
;    
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23619
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.842
_diffrn_reflns_theta_min         2.158
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.6250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2754
_reflns_number_total             3861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01445a2.cif
_cod_data_source_block           SMSPZn_a
_cod_depositor_comments
'Adding full bibliography for 7246015--7246016.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246016
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              23391
_shelx_hkl_checksum              92665