Synthesis and properties of covalently linked phenyl bridged 3-pyrrolyl BODIPY–BODIPY dyads
Sarkar, Abani; Behera, Kanhu Charan; Tumsare, Ankit; Ravikanth, Mangalampalli; New Journal of Chemistry 48 (2024) 5362–5371; doi:10.1039/D4NJ00644E

data_7063043
_publ_section_title
;
 Synthesis and properties of covalently linked phenyl bridged 3-pyrrolyl
 BODIPY--BODIPY dyads
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5362
_journal_page_last               5371
_journal_paper_doi               10.1039/D4NJ00644E
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C35 H25 B2 F4 N5'
_chemical_formula_sum            'C35 H25 B2 F4 N5'
_chemical_formula_weight         613.264
_chemical_name_systematic        '3-PYRROLYL BODIPY-BODIPY DYAD'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2024-02-14
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.01.31 svn.r2f8d729c for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-02-19 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                80.037(9)
_cell_angle_beta                 76.494(8)
_cell_angle_gamma                89.590(9)
_cell_formula_units_Z            2
_cell_length_a                   10.2752(9)
_cell_length_b                   11.7931(14)
_cell_length_c                   12.4578(13)
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.51
_cell_volume                     1444.8(3)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51867
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9984
_diffrn_reflns_theta_full        24.9965
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             632.456
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.980
_exptl_transmission_factor_min   0.976
_refine_diff_density_max         0.4801
_refine_diff_density_min         -0.2503
_refine_diff_density_rms         0.0627
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             7.7033
_refine_ls_extinction_coef       0.0087(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0601
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0601
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.6370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3881
_reflns_number_total             5080
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj00644e3.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7063043.cif.'
_cod_database_code               7063043
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C23(H23), C26(H26), C22(H22), C6(H6), C25(H25), C15(H15), C4(H4),
 C33(H33), C10(H10), C14(H14), C29(H29), C7(H7), C12(H12), C3(H3a), C19(H19),
 C35(H35), C11(H11), C18(H18), C34(H34), C31(H31), C30(H30)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_olex2_submission_special_instructions 'No special instructions were received'