A trinuclear Zn(ii) Schiff base azido compound: synthesis, structure and exploration of antimicrobial activity
Ghosh, Mrinmoy; Biswas, Samik; Roy, Moumita; Biswas, Saptarshi; Ghosh, Pameli; Koner, Subratanath; Mandal, Supratim; Saha, Sandip; New Journal of Chemistry 45 (2021) 12296–12304; doi:10.1039/D1NJ00468A

data_7060711
_publ_section_title
;
 A trinuclear Zn(ii) Schiff base azido compound: synthesis, structure and
 exploration of antimicrobial activity
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12296
_journal_page_last               12304
_journal_paper_doi               10.1039/D1NJ00468A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C44 H54 N10 O9 Zn3'
_chemical_formula_weight         1063.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-03 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.549(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6822(14)
_cell_length_b                   15.7587(14)
_cell_length_c                   19.2295(17)
_cell_measurement_reflns_used    82923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.144
_cell_measurement_theta_min      2.155
_cell_volume                     4671.9(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD DECTECTOR'
_diffrn_measurement_method       'OMEGA AND PHI SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            82923
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.144
_diffrn_reflns_theta_min         2.155
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5153
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0290P)^2^+4.8393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4548
_reflns_number_total             5153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00468a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7060711.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060711
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.762
_shelx_res_checksum              46124