A multifunctional benzothiadiazole-based fluorescence sensor for Al3+, Cr3+ and Fe3+
Yao, Shu-Li; Xiong, Yu-Chen; Tian, Xue-Mei; Liu, Sui-Jun; Xu, Hui; Zheng, Teng-Fei; Chen, Jing-Lin; Wen, He-Rui; CrystEngComm 23 (2021) 1898–1905; doi:10.1039/D1CE00060H

data_7242191
_publ_section_title
;
 A multifunctional benzothiadiazole-based fluorescence sensor for Al3+,
 Cr3+ and Fe3+
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1898
_journal_page_last               1905
_journal_paper_doi               10.1039/D1CE00060H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C30 H25 N7 O6 S Zn'
_chemical_formula_weight         677.00
_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   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                64.4680(10)
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_cell_angle_gamma                64.4740(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1974(3)
_cell_length_b                   12.7343(3)
_cell_length_c                   12.9086(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.01
_cell_volume                     1486.83(7)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_min       -16
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6773
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0553
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_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^)+(0.0431P)^2^+1.1253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5441
_reflns_number_total             6773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00060h2.cif
_cod_data_source_block           1_a
_cod_depositor_comments          'Adding full bibliography for 7242191.cif.'
_cod_database_code               7242191
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.750
_shelx_estimated_absorpt_t_max   0.797
_shelx_res_checksum              89123