A fluorescence red-shift and turn-on sensor for acetylacetone derived from ZnII-based metal‒organic framework with new topology
Li, Le-Qian; Yao, Shu-Li; Tian, Xue-Mei; Zheng, Teng-Fei; Li, Jin-Yan; Liu, Sui-Jun; Chen, Jing-Lin; Yu, Mei-Hui; Wen, He-Rui; CrystEngComm 23 (2021) 2532–2537; doi:10.1039/D1CE00127B

data_7242296
_publ_section_title
;
 A fluorescence red-shift and turn-on sensor for acetylacetone derived
 from ZnII-based metal--organic framework with new topology
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2532
_journal_page_last               2537
_journal_paper_doi               10.1039/D1CE00127B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C27 H14 N6 O11 S Zn3'
_chemical_formula_weight         826.61
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-02-18 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
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_cell_length_b                   22.2701(6)
_cell_length_c                   13.1106(4)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      3.11
_cell_volume                     5631.2(3)
_computing_cell_refinement       'Bruker SAINT'
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_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       26
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         3.108
_exptl_absorpt_coefficient_mu    2.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
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_exptl_transmission_factor_min   0.6132
_refine_diff_density_max         2.598
_refine_diff_density_min         -2.250
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      3.943
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1422P)^2^+43.4157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6247
_reflns_number_total             6626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00127b2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7242296.cif.'
_cod_database_code               7242296
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.666
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              61857
_shelx_hkl_checksum              42711
_shelx_fab_checksum              4460