Thieno[3,2-c]pyran: an ESIPT based fluorescence “turn-on” molecular chemosensor with AIE properties for the selective recognition of Zn2+ ion
Singhal, Divya; Althagafi, Ismail; Kumar, Ashish; Yadav, Saroj; Prasad, Ashok K.; Pratap, Ramendra; New Journal of Chemistry 44 (2020) 12019–12026; doi:10.1039/D0NJ02236E

data_7059711
_publ_section_title
;
 Thieno[3,2-c]pyran: an ESIPT based fluorescence &#x201C;turn-on&#x201D;
 molecular chemosensor with AIE properties for the selective recognition
 of Zn2+ ion
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12019
_journal_page_last               12026
_journal_paper_doi               10.1039/D0NJ02236E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C15 H10 O5 S'
_chemical_formula_sum            'C15 H10 O5 S'
_chemical_formula_weight         302.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-04-30 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2481(4)
_cell_length_b                   8.2931(3)
_cell_length_c                   12.1623(4)
_cell_measurement_reflns_used    4184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5350
_cell_measurement_theta_min      3.9250
_cell_volume                     1336.25(8)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'xcalibur sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18574
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.518
_diffrn_reflns_theta_min         3.502
_exptl_absorpt_coefficient_mu    0.261
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.648
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.648
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0926P)^2^+3.1416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1453
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.875
_reflns_number_gt                2556
_reflns_number_total             3407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02236e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7059711.cif.

 Adding full bibliography for 7059711.cif.
;
_cod_database_code               7059711
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              33127