A series of trinuclear zinc(ii) complexes with reduced Schiff base ligands: turn-off fluorescent chemosensors with high selectivity for nitroaromatics
Karmakar, Mainak; Roy, Sourav; Chattopadhyay, Shouvik; New Journal of Chemistry 43 (2019) 10093–; doi:10.1039/C9NJ02060H

data_7058416
_publ_section_title
;
 A series of trinuclear zinc(ii) complexes with reduced Schiff base
 ligands: turn-off fluorescent chemosensors with high selectivity for
 nitroaromatics
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10093
_journal_paper_doi               10.1039/C9NJ02060H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C44 H56 N6 O8 S2 Zn3'
_chemical_formula_sum            'C44 H56 N6 O8 S2 Zn3'
_chemical_formula_weight         1057.24
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-03-08 deposited with the CCDC.    2019-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.067(11)
_cell_length_b                   19.975(18)
_cell_length_c                   19.078(17)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      2.01
_cell_volume                     4979(8)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34573
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.882
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3662
_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            white
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             2192.0
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0620P)^2^+3.6500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6401
_reflns_number_total             8705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02060h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7058414--7058418.cif.'
_cod_original_cell_volume        4980(8)
_cod_database_code               7058416
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              54120