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_7058418
_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         'C46 H58 N10 O8 Zn3, C H2 Cl2'
_chemical_formula_sum            'C47 H60 Cl2 N10 O8 Zn3'
_chemical_formula_weight         1160.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_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                93.822(2)
_cell_angle_beta                 95.517(2)
_cell_angle_gamma                116.614(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3742(9)
_cell_length_b                   12.7296(10)
_cell_length_c                   19.1476(15)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      2.01
_cell_measurement_theta_min      25.095
_cell_volume                     2663.6(4)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            77519
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.095
_diffrn_reflns_theta_max         25.095
_diffrn_reflns_theta_min         1.983
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             1200.0
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0664P)^2^+1.8945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8447
_reflns_number_total             9495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02060h2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7058414--7058418.cif.'
_cod_database_code               7058418
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              66762