Photophysicochemical and electrochemical properties of pyrene–BODIPY platforms
Ömeroğlu, İpek; Köksoy, Baybars; Öztürk, Dilek; Salah, Lubna; Maksheed, Saad; Durmuş, Mahmut; New Journal of Chemistry 48 (2024) 11638–11646; doi:10.1039/D4NJ00140K

data_7063123
_publ_section_title
;
 Photophysicochemical and electrochemical properties of pyrene--BODIPY
 platforms
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11638
_journal_page_last               11646
_journal_paper_doi               10.1039/D4NJ00140K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C35 H25 B F2 I2 N2'
_chemical_formula_sum            'C35 H25 B F2 I2 N2'
_chemical_formula_weight         776.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-19
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-18 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                75.396(8)
_cell_angle_beta                 75.221(8)
_cell_angle_gamma                68.248(7)
_cell_formula_units_Z            2
_cell_length_a                   10.350(3)
_cell_length_b                   11.258(3)
_cell_length_c                   15.292(5)
_cell_measurement_reflns_used    2351
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.09
_cell_measurement_theta_min      2.21
_cell_volume                     1575.4(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11935
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.399
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0408P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3346
_reflns_number_total             5464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00140k2.cif
_cod_data_source_block           19gtu464_ibbpy_02_0m
_cod_depositor_comments          'Adding full bibliography for 7063123.cif.'
_cod_original_cell_volume        1575.4(7)
_cod_database_code               7063123
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.919
_shelx_estimated_absorpt_t_min   0.726
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00L(H00L), C00M(H00M), C00T(H00T), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C014(H014), C015(H015),
 C017(H017)
2.b Idealised Me refined as rotating group:
 C010(H01a,H01b,H01c), C011(H01d,H01e,H01f), C012(H01g,H01h,H01i), C013(H01j,
 H01k,H01l)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              48067
_shelx_hkl_checksum              49899
_shelx_fab_checksum              63435
_olex2_submission_special_instructions 'No special instructions were received'