Enhanced mechano-responsive fluorescence in polydiacetylene thin films through functionalization with tetrazine dyes: photopolymerization, energy transfer and AFM coupled to fluorescence microscopy studies
Polacchi, Luca; Brosseau, Arnaud; Guillot, Régis; Métivier, Rémi; Allain, Clémence; Physical Chemistry Chemical Physics  (2021) –; doi:10.1039/D1CP03458H

data_7243834
_publ_section_title
;
 Enhanced mechano-responsive fluorescence in polydiacetylene thin films
 through functionalization with tetrazine dyes: photopolymerization,
 energy transfer and AFM coupled to fluorescence microscopy studies
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D1CP03458H
_journal_year                    2021
_chemical_formula_moiety         'C30 H49 N5 O4'
_chemical_formula_sum            'C30 H49 N5 O4'
_chemical_formula_weight         543.74
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                84.702(17)
_cell_angle_beta                 89.324(18)
_cell_angle_gamma                80.32(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1986(18)
_cell_length_b                   7.5910(18)
_cell_length_c                   28.718(7)
_cell_measurement_reflns_used    706
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      49.56
_cell_measurement_theta_min      3.09
_cell_volume                     1540.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2487
_diffrn_reflns_av_unetI/netI     0.5453
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11010
_diffrn_reflns_theta_full        59.739
_diffrn_reflns_theta_max         59.739
_diffrn_reflns_theta_min         3.091
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.7453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX3'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 364 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.1(10)
_refine_ls_extinction_coef       0.0007(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         7342
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.3944
_refine_ls_R_factor_gt           0.1715
_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^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2919
_refine_ls_wR_factor_ref         0.3950
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.676
_reflns_Friedel_fraction_max     0.676
_reflns_number_gt                1932
_reflns_number_total             7342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cp03458h2.cif
_cod_data_source_block           TzDA1
_cod_original_cell_volume        1540.4(7)
_cod_database_code               7243834
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              79889
_shelx_hkl_checksum              14444