Synthesis, photophysics and two-photon absorption of imidazole-centred tripodal chromophores.
Kulhánek, Jiří; Burešová, Zuzana; Klikar, Milan; Sdralias, Lampros; Katsidas, Alexandros; Pytela, Oldřich; Pařík, Patrik; Růžička, Aleš; Fakis, Mihalis; Bureš, Filip; Physical chemistry chemical physics : PCCP 26 (2024) 20908–20918; doi:10.1039/d4cp02227k

data_7249043
_publ_section_title
;
 Synthesis, photophysics and two-photon absorption of imidazole-centred
 tripodal chromophores.
;
_journal_issue                   31
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              20908
_journal_page_last               20918
_journal_paper_doi               10.1039/d4cp02227k
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C25 H18 N2 O3'
_chemical_formula_sum            'C25 H18 N2 O3'
_chemical_formula_weight         394.41
_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
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-02-07 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.315(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3866(5)
_cell_length_b                   20.5762(16)
_cell_length_c                   14.5475(10)
_cell_measurement_reflns_used    30069
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      1
_cell_volume                     1908.5(2)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27014
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.426
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3663
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.1021
_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^)+(0.0242P)^2^+8.7997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3337
_reflns_number_total             3663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp02227k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7249043.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249043
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.996
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.814
;
_shelx_res_checksum              81393