Turn-on fluorescent capsule for selective fluoride detection and water purification.
Lin, Yannan; Du, Kang; Gau, Michael R.; Dmochowski, Ivan J.; Chemical science 14 (2023) 291–297; doi:10.1039/d2sc05352g

data_1568069
_publ_section_title
;
 Turn-on fluorescent capsule for selective fluoride detection and water
 purification.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              291
_journal_page_last               297
_journal_paper_doi               10.1039/d2sc05352g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'1.6(C H3 O3 S), 1(F), C51 H55.6 N4 O6, 1.4(C H4 O), 0.333(H6 O3)'
_chemical_formula_sum            'C54 H68 F N4 O13.2 S1.6'
_chemical_formula_weight         1054.62
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2022-05-09 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.71560(10)
_cell_length_b                   11.71560(10)
_cell_length_c                   76.4420(6)
_cell_measurement_reflns_used    23957
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.2140
_cell_measurement_theta_min      3.4390
_cell_volume                     9086.40(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -62.00  25.00   0.50    5.00    --  -47.31  57.00-150.00  174
  2  \w    -70.00  25.00   0.50    5.00    --  -47.31  77.00  60.00  190
  3  \w    -45.00  26.00   0.50    5.00    --  -47.31  37.00  90.00  142
  4  \w    -70.00  25.00   0.50    5.00    --  -47.31  77.00 -30.00  190
  5  \w    -45.00  26.00   0.50    5.00    --  -47.31  37.00 -30.00  142
  6  \w    -27.00  24.00   0.50    5.00    --   47.31 -19.00-180.00  102
  7  \w    -27.00  24.00   0.50    5.00    --   47.31 -19.00 120.00  102
  8  \w   -164.00 -76.00   0.50   15.00    --  -90.00 -15.00 -90.00  176
  9  \w   -114.00 -17.00   0.50   15.00    --  -90.00  79.00 -90.74  194
 10  \w    -74.00 -17.00   0.50   15.00    --  -90.00  61.00 -90.00  114
 11  \w     42.00 137.00   0.50   15.00    --  113.25 -80.00-127.96  190
 12  \w    101.00 178.00   0.50   15.00    --  113.25  45.00 -90.00  154
 13  \w     97.00 178.00   0.50   15.00    --  113.25  61.00  90.00  162
 14  \w    101.00 178.00   0.50   15.00    --  113.25  30.00-120.00  154
 15  \w     42.00 137.00   0.50   15.00    --  113.25 -80.00 175.80  190
 16  \w    101.00 178.00   0.50   15.00    --  113.25  30.00 150.00  154
 17  \w     42.00 103.00   0.50   15.00    --  113.25 -77.00  60.00  122
 18  \w     42.00  68.00   0.50   15.00    --  113.25 -61.00 -90.00   52
 19  \w     92.00 178.00   0.50   15.00    --  113.25  74.00 -53.25  172
 20  \w     42.00  67.00   0.50   15.00    --  113.25 -61.00-180.00   50
 21  \w    114.00 176.00   0.50   15.00    --  113.25  30.00-150.00  124
 22  \w     45.00 111.00   0.50   15.00    --  113.25 -79.00 -15.77  132
 23  \w     73.00 118.00   0.50   15.00    --  113.25 -80.00 -98.36   90
 24  \w    120.00 146.00   0.50   15.00    --  113.25  45.00  60.00   52
 25  \w     51.00  82.00   0.50   15.00    --  113.25 -77.00 120.00   62
 26  \w    104.00 145.00   0.50   15.00    --  113.25  61.00  30.00   82
 27  \w    150.00 176.00   0.50   15.00    --  113.25  61.00  30.00   52
 28  \w     57.00 108.00   0.50   15.00    --  113.25 -80.00 -34.16  102
 29  \w     99.00 164.00   0.50   15.00    --  113.25  77.00  60.00  130
 30  \w     48.00  91.00   0.50   15.00    --  113.25 -77.00-150.00   86
 31  \w     44.00 102.00   0.50   15.00    --  113.25 -77.00   0.00  116
 32  \w     44.00  85.00   0.50   15.00    --  113.25 -71.00 -61.26   82
 33  \w    111.00 172.00   0.50   15.00    --  113.25  30.00   0.00  122
 34  \w     94.00 176.00   0.50   15.00    --  113.25  77.00 150.00  164
 35  \w     45.00  76.00   0.50   15.00    --  113.25 -77.00 -90.00   62
 36  \w     46.00 134.00   0.50   15.00    --  113.25 -80.00 101.35  176
 37  \w     42.00 137.00   0.50   15.00    --  113.25 -80.00  51.45  190
;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0840889000
_diffrn_orient_matrix_UB_12      0.1389513000
_diffrn_orient_matrix_UB_13      0.0078214000
_diffrn_orient_matrix_UB_21      -0.1249800000
_diffrn_orient_matrix_UB_22      0.0104372000
_diffrn_orient_matrix_UB_23      0.0024359000
_diffrn_orient_matrix_UB_31      -0.0191690000
_diffrn_orient_matrix_UB_32      -0.0603595000
_diffrn_orient_matrix_UB_33      0.0184147000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_limit_l_min       -82
_diffrn_reflns_number            49635
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.436
_diffrn_reflns_theta_min         3.469
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       plate
_exptl_crystal_F_000             3361
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0881
_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^)+(0.1867P)^2^+9.9564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2744
_refine_ls_wR_factor_ref         0.2794
_reflns_number_gt                3747
_reflns_number_total             4149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05352g2.cif
_cod_data_source_block           9792
_cod_depositor_comments          'Adding full bibliography for 1568069.cif.'
_cod_original_cell_volume        9086.39(17)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C54 H68 F N4 O13.20 S1.60'
_cod_database_code               1568069
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              6003
_shelx_hkl_checksum              56
_shelx_fab_checksum              88210
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.699
_oxdiff_exptl_absorpt_empirical_full_min 0.653