Crystallographic elucidation of an aluminium-bound amido Schiff base chemosensor: a selective turn-on fluorescent chemosensor for Al<sup>3+</sup> ions.
Hoque, Anamika; Islam, Md Sanaul; Khan, Samim; Datta, Basudeb; Zangrando, Ennio; Kole, Goutam Kumar; Alam, Md Akhtarul; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01512b

data_7713432
_publ_section_title
;
 Crystallographic elucidation of an aluminium-bound amido Schiff base
 chemosensor: a selective turn-on fluorescent chemosensor for
 Al<sup>3+</sup> ions.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01512b
_journal_year                    2023
_chemical_formula_moiety         'C81 H66 Al2 N11 Na O11, C3 H7 N O, 2(H2 O)'
_chemical_formula_sum            'C84 H77 Al2 N12 Na O14'
_chemical_formula_weight         1555.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-06-13 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                81.9980(10)
_cell_angle_beta                 69.6640(10)
_cell_angle_gamma                75.2180(10)
_cell_formula_units_Z            2
_cell_length_a                   14.5165(4)
_cell_length_b                   16.0763(5)
_cell_length_c                   18.1614(5)
_cell_measurement_reflns_used    8305
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      1.98
_cell_volume                     3836.68(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            117151
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.727
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         14556
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+6.3400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10229
_reflns_number_total             14556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01512b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7713432
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              67243
_shelx_hkl_checksum              92132