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_7061604
_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         '2(C13 H13 N1.5 O)'
_chemical_formula_sum            'C26 H26 N3 O2'
_chemical_formula_weight         412.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-04-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-09-15 deposited with the CCDC.	2022-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.692(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.4048(8)
_cell_length_b                   4.46170(10)
_cell_length_c                   15.4153(4)
_cell_measurement_reflns_used    7961
_cell_measurement_temperature    169.99(13)
_cell_measurement_theta_max      74.3540
_cell_measurement_theta_min      4.7410
_cell_volume                     2555.12(10)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_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    -57.00 -30.00   0.50    0.30    --  -47.45 113.00 -69.00   54
  2  \w    -55.00 -26.00   0.50    2.70    --  -99.00  61.00 -30.00   58
  3  \w    -22.00  27.00   0.50    0.30    --  -47.45  19.00 -60.00   98
  4  \w    -55.00 -27.00   0.50    2.70    --  -99.00 125.00-120.00   56
  5  \w    -66.00 -31.00   0.50    2.70    --  -99.00  61.00-150.00   70
  6  \w    -92.00 -62.00   0.50    2.70    --  -99.00 125.00-120.00   60
  7  \w   -107.00 -61.00   0.50    2.70    --  -99.00 113.00 -69.00   92
  8  \w   -102.00 -30.00   0.50    2.70    --  -99.00 125.00  30.00  144
  9  \w    -59.00 -29.00   0.50    2.70    --  -99.00  61.00  60.00   60
 10  \w   -126.00 -80.00   0.50    2.70    --  -99.00 144.00 154.27   92
 11  \w    -24.00  30.00   0.50    0.30    --   47.45 -19.00   0.00  108
 12  \w     37.00  63.00   0.50    2.70    --  103.25 -94.00  60.00   52
 13  \w     74.00 104.00   0.50    2.70    --  103.25 -94.00  60.00   60
 14  \w     54.00 110.00   0.50    2.70    --  103.25-125.00 150.00  112
 15  \w     44.00  71.00   0.50    2.70    --  103.25 -61.00  60.00   54
 16  \w     46.00  98.00   0.50    2.70    --  103.25 -94.00   0.00  104
 17  \w     78.00 105.00   0.50    2.70    --  103.25 -94.00 -60.00   54
 18  \w     67.00 111.00   0.50    2.70    --  103.25-125.00 -90.00   88
 19  \w     64.00  90.00   0.50    2.70    --  103.25-113.00-161.00   52
 20  \w     32.00  74.00   0.50    2.70    --  103.25 -61.00-150.00   84
 21  \w     31.00  74.00   0.50    2.70    --  103.25 -61.00-180.00   86
 22  \w     31.00 109.00   0.50    2.70    --  103.25-125.00-180.00  156
 23  \w     38.00 105.00   0.50    2.70    --  103.25 -94.00 -30.00  134
 24  \w     35.00  62.00   0.50    2.70    --  103.25 -94.00  30.00   54
 25  \w     39.00  65.00   0.50    2.70    --  103.25 -61.00 150.00   52
 26  \w     92.00 168.00   0.50    2.70    --  103.25  30.00   0.00  152
 27  \w    119.00 145.00   0.50    2.70    --  103.25 113.00 -69.00   52
 28  \w     95.00 158.00   0.50    2.70    --  103.25 125.00-120.00  126
 29  \w     91.00 156.00   0.50    2.70    --  103.25  30.00 -30.00  130
 30  \w     91.00 147.00   0.50    2.70    --  103.25  45.00  90.00  112
 31  \w     99.00 165.00   0.50    2.70    --  103.25  61.00 150.00  132
 32  \w     29.00 120.00   0.50    0.30    --   47.45  70.00 -45.80  182
 33  \w      2.00  61.00   0.50    0.30    --   47.45 -57.00-120.00  118
 34  \w     11.00  79.00   0.50    0.30    --   47.45-113.00-161.00  136
 35  \w   -117.00 -92.00   0.50    2.70    --  -99.00-113.00-161.00   50
 36  \w   -114.00 -41.00   0.50    0.30    --  -47.45 -57.00-180.00  146
 37  \w   -119.00 -87.00   0.50    0.30    --  -47.45-125.00-150.00   64
 38  \w   -152.00-113.00   0.50    2.70    --  -99.00 -50.00-130.90   78
 39  \w   -166.00-111.00   0.50    2.70    --  -99.00 -50.00-101.29  110
 40  \w   -167.00 -86.00   0.50    2.70    --  -99.00 -49.00 -88.64  162
;
_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      0.0178383000
_diffrn_orient_matrix_UB_12      -0.0699044000
_diffrn_orient_matrix_UB_13      -0.0828532000
_diffrn_orient_matrix_UB_21      0.0366593000
_diffrn_orient_matrix_UB_22      0.1009651000
_diffrn_orient_matrix_UB_23      0.0468363000
_diffrn_orient_matrix_UB_31      0.0076289000
_diffrn_orient_matrix_UB_32      -0.3226970000
_diffrn_orient_matrix_UB_33      0.0326243000
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16644
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.106
_diffrn_reflns_theta_min         2.379
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83863
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 1291 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.30(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1347P)^2^+3.7491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2360
_reflns_Friedel_coverage         0.547
_reflns_Friedel_fraction_full    0.750
_reflns_Friedel_fraction_max     0.702
_reflns_number_gt                4142
_reflns_number_total             4549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00969b2.cif
_cod_data_source_block           tx5389_sq
_cod_depositor_comments
'Adding full bibliography for 7061604--7061605.cif.'
_cod_database_code               7061604
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H00A(0.5) H00B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N00A(H00A,H00B), C12(H12A,H12B), C13(H13A,H13B), C00W(H00C,H00D),
  C00Y(H00E,H00G)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N006(H006), C00F(H00F), C11(H11), C2(H2), C7(H7), C00N(H00N), C5(H5),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C8(H8), C00U(H00U), C00X(H00X), C3(H3),
 C4(H4)
;
_shelx_res_checksum              33016
_shelx_fab_checksum              20877
_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 1.563
_oxdiff_exptl_absorpt_empirical_full_min 0.357