Tuning the electronic structure of BODIPY-coumarin ratiometric fluorescent sensors for accurate microviscosity monitoring applications
Ordaz-Romero, Enrique; Díaz-Flores, Angela Y.; Rojas-Montoya, Sandra M.; Blancarte-Carrazco, Luis; Romero-Ávila, Margarita; Labra-Vázquez, Pablo; Santillan, Rosa; Farfán, Norberto; New Journal of Chemistry 49 (2025) 10538–10550; doi:10.1039/D5NJ00899A

data_7063830
_publ_section_title
;
 Tuning the electronic structure of BODIPY-coumarin ratiometric
 fluorescent sensors for accurate microviscosity monitoring applications
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10538
_journal_page_last               10550
_journal_paper_doi               10.1039/D5NJ00899A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C41 H34 B N3 O4'
_chemical_formula_sum            'C41 H34 B N3 O4'
_chemical_formula_weight         643.52
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-02-20 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                103.570(2)
_cell_angle_beta                 90.700(2)
_cell_angle_gamma                100.420(2)
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_cell_length_b                   12.4336(5)
_cell_length_c                   16.0310(7)
_cell_measurement_reflns_used    4534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.308
_cell_measurement_theta_min      2.395
_cell_volume                     1647.77(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20278
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        22.373
_diffrn_reflns_theta_max         22.373
_diffrn_reflns_theta_min         1.716
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Olex2 1.5 
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.3090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3196
_reflns_number_total             4231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00899a2.cif
_cod_data_source_block           mo_RSGEN354_0m
_cod_depositor_comments          'Adding full bibliography for 7063830.cif.'
_cod_database_code               7063830
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              114