Symmetrical and unsymmetrical thiazole based ESIPT derivatives: Highly selective fluorescence sensing of Cu2+ and structure controlled reversible mechanofluorochromism
Gayathri, Parthasarathy; Kanagajothi, Karuppaiah; Nag, Probal; Anand, Neethu; Reddy, Vennapusa Sivaranjana; Moon, Dohyun; Anthony, Savarimuthu Philip; Madhu, Vedichi; CrystEngComm  (2021) –; doi:10.1039/D1CE00927C

data_7243453
_publ_section_title
;
 Symmetrical and unsymmetrical thiazole based ESIPT derivatives: Highly
 selective fluorescence sensing of Cu2+ and structure controlled
 reversible mechanofluorochromism
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE00927C
_journal_year                    2021
_chemical_formula_moiety         'C24 H30 N4 O2 S'
_chemical_formula_sum            'C24 H30 N4 O2 S'
_chemical_formula_weight         438.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-25 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6330(13)
_cell_length_b                   8.5300(17)
_cell_length_c                   19.929(4)
_cell_measurement_reflns_used    34490
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      33.679
_cell_measurement_theta_min      0.350
_cell_volume                     1124.5(4)
_computing_cell_refinement       '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>PAL BL2D-SMDC Program</i>(Shin et.al, 2016)'
_computing_data_reduction        '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>DIAMOND 4</i>(Putz&Brandenburg, 2014)'
_computing_publication_material  '<i>publCIF</i>(Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL-2018</i>(Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT-2018</i>(Sheldrick, 2015a)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.610
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11469
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        21.469
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.759
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'<i>HKL3000sm Scalepack</i>(Otwinowski et.al,2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 2191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6002
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0545
_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^)+(0.1001P)^2^+0.1152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1585
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                5452
_reflns_number_total             6002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00927c2.cif
_cod_data_source_block           SPA447
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7243453
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              86762
_shelx_hkl_checksum              99975