Pyridyl-BODIPY dyes: synthesis, optical properties and adsorption on CdSe quantum dots
Martyanova, Elena G.; Martyanov, Timofey P.; Tomilin, Denis N.; Ushakov, Igor A.; Korchagin, Denis V.; Spirin, Maxim G.; Razumov, Vladimir F.; Sobenina, Lyubov N.; Trofimov, Boris A.; New Journal of Chemistry 48 (2024) 15036–15044; doi:10.1039/D4NJ02588A

data_7063401
_publ_section_title
;
 Pyridyl-BODIPY dyes: synthesis, optical properties and adsorption on CdSe
 quantum dots
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15036
_journal_page_last               15044
_journal_paper_doi               10.1039/D4NJ02588A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C22 H14 B F5 N2'
_chemical_formula_weight         412.16
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   23.5781(8)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    100.0(2)
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_cell_measurement_theta_min      3.1560
_cell_volume                     3583.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics
'XP Interactive Molecular Graphic ver.5.1 SHELXTL (BrukerAXS, 2000) & Mercury 4.2(CCDC, 2019)'
_computing_publication_material
'WinGX publication routines ver.2020.1 (Farrugia, 2020)'
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_computing_structure_solution
'SIR-92 implemented in WinGX ver.2020.1 (Farrugia, 2020)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20120
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.419
_diffrn_reflns_theta_min         2.898
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0505P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6517
_reflns_number_total             9908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02588a2.cif
_cod_data_source_block           Ph2BODIPY
_cod_depositor_comments
'Adding full bibliography for 7063398--7063401.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063401
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.931
_oxdiff_exptl_absorpt_empirical_full_max 1.102
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              94108
_shelx_hkl_checksum              17484