Designing of a Zn(ii)-isonicotinohydrazido thiophenyl based 2D coordination polymer: structure, augmented photoconductivity and superior biological activity
Debsharma, Kingshuk; Dey, Sunanda; Das, Dhananjoy; Halder, Satyajit; Ortega-Castro, Joaquin; Sarkar, Sarita; Dutta, Basudeb; Maity, Suvendu; Jana, Kuladip; Frontera, Antonio; Ray, Partha Pratim; Sinha, Chittaranjan; CrystEngComm 25 (2023) 162–172; doi:10.1039/D2CE01128J

data_7245972
_publ_section_title
;
 Designing of a Zn(ii)-isonicotinohydrazido thiophenyl based 2D
 coordination polymer: structure, augmented photoconductivity and superior
 biological activity
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              162
_journal_page_last               172
_journal_paper_doi               10.1039/D2CE01128J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C25 H24 N7 O3 S2 Zn'
_chemical_formula_sum            'C25 H24 N7 O3 S2 Zn'
_chemical_formula_weight         600.00
_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-2016/6
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.201(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.916(2)
_cell_length_b                   13.6511(17)
_cell_length_c                   12.5195(15)
_cell_measurement_reflns_used    4764
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.36
_cell_volume                     2598.5(6)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14845
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.005
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       prism
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.871
_exptl_transmission_factor_min   0.792
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+4.9224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1828
_reflns_number_total             2297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01128j2.cif
_cod_data_source_block           AIZ-Zn
_cod_depositor_comments          'Adding full bibliography for 7245972.cif.'
_cod_original_cell_volume        2598.4(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245972
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              68805
_shelx_hkl_checksum              16693