A visible-light-gated donor–acceptor Stenhouse adduct chemosensor: synthesis, photochromism and naked-eye colorimetric/fluorometric sensing of Al3+ and Zn2+
Fu, Peng; Yan, Qing; Wang, Sheng; Wu, Hanlun; Cao, Derong; New Journal of Chemistry 46 (2022) 12600–12608; doi:10.1039/D2NJ00969B

data_7061605
_publ_section_title
;
 A visible-light-gated donor--acceptor Stenhouse adduct chemosensor:
 synthesis, photochromism and naked-eye colorimetric/fluorometric sensing
 of Al3+ and Zn2+
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12600
_journal_page_last               12608
_journal_paper_doi               10.1039/D2NJ00969B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C11 H10 N2 O4'
_chemical_formula_sum            'C11 H10 N2 O4'
_chemical_formula_weight         234.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-15 deposited with the CCDC.	2022-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.683(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8617(5)
_cell_length_b                   6.1503(2)
_cell_length_c                   13.2247(6)
_cell_measurement_reflns_used    2655
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      73.5870
_cell_measurement_theta_min      4.4490
_cell_volume                     1031.21(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.950
_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    -19.00  26.00   0.50    0.99    --  -47.45  38.00  30.00   90
  2  \w    -66.00  16.00   0.50    0.99    --  -47.45  93.00 -61.00  164
  3  \w    -59.00 -28.00   0.50    3.95    --  -99.00  61.00 -60.00   62
  4  \w   -102.00 -30.00   0.50    3.95    --  -99.00  93.00 -61.00  144
  5  \w    -76.00 -26.00   0.50    3.95    --  -99.00  77.00 120.00  100
  6  \w    -66.00 -40.00   0.50    3.95    --  -99.00  61.00 150.00   52
  7  \w   -117.00 -82.00   0.50    0.99    --  -47.45-125.00 -90.00   70
  8  \w   -113.00 -87.00   0.50    0.99    --  -47.45-125.00 -60.00   52
  9  \w   -117.00 -77.00   0.50    0.99    --  -47.45-125.00-120.00   80
 10  \w   -127.00-101.00   0.50    3.95    --  -99.00 -93.00-173.00   52
 11  \w    -20.00  65.00   0.50    0.99    --   47.45 -93.00-173.00  170
 12  \w     33.00 101.00   0.50    3.95    --  103.25 -93.00-173.00  136
 13  \w     32.00  74.00   0.50    3.95    --  103.25 -61.00-180.00   84
 14  \w     91.00 167.00   0.50    3.95    --  103.25  45.00 -30.00  152
 15  \w    111.00 145.00   0.50    3.95    --  103.25  93.00 -61.00   68
 16  \w     90.00 136.00   0.50    3.95    --  103.25  61.00-120.00   92
 17  \w     84.00 158.00   0.50    3.95    --  103.25  77.00-120.00  148
 18  \w     49.00  75.00   0.50    3.95    --  103.25 -61.00  60.00   52
 19  \w     36.00  73.00   0.50    3.95    --  103.25 -61.00  30.00   74
 20  \w     42.00  67.00   0.50    3.95    --  103.25 -61.00   0.00   50
 21  \w     33.00  60.00   0.50    3.95    --  103.25 -94.00   0.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1094728000
_diffrn_orient_matrix_UB_12      0.1088873000
_diffrn_orient_matrix_UB_13      -0.0192579000
_diffrn_orient_matrix_UB_21      0.0469577000
_diffrn_orient_matrix_UB_22      0.2043336000
_diffrn_orient_matrix_UB_23      0.0577029000
_diffrn_orient_matrix_UB_31      0.0239999000
_diffrn_orient_matrix_UB_32      0.0956263000
_diffrn_orient_matrix_UB_33      -0.1012578000
_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  0.0310
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6462
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.964
_diffrn_reflns_theta_min         4.437
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0560P)^2^+0.4017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1669
_reflns_number_total             2017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00969b2.cif
_cod_data_source_block           tx5589
_cod_depositor_comments
'Adding full bibliography for 7061604--7061605.cif.'
_cod_database_code               7061605
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O'
_reflns_odcompleteness_completeness 99.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C2(H2), C1(H1)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              10625
_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 3.185
_oxdiff_exptl_absorpt_empirical_full_min 0.640