Synthesis and studies of covalently linked (BODIPY)<sub>2</sub>-3-pyrrolyl BODIPY triads.
Sarkar, Abani; Behera, Kanhu Charan; Ravikanth, Mangalampalli; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11543–11555; doi:10.1039/d4dt01356e

data_7716358
_publ_section_title
;
 Synthesis and studies of covalently linked
 (BODIPY)<sub>2</sub>-3-pyrrolyl BODIPY triads.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11543
_journal_page_last               11555
_journal_paper_doi               10.1039/d4dt01356e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C43 H28 B3 F6 N7'
_chemical_formula_sum            'C43 H28 B3 F6 N7'
_chemical_formula_weight         789.212
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-04-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-20 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                108.165(5)
_cell_angle_beta                 98.751(6)
_cell_angle_gamma                101.583(6)
_cell_formula_units_Z            2
_cell_length_a                   8.9117(14)
_cell_length_b                   12.6161(17)
_cell_length_c                   17.867(3)
_cell_measurement_reflns_used    8566
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.40
_cell_volume                     1819.4(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_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  0.1234
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39010
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9977
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.40
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4855
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1630 before and 0.1042 after correction.
The Ratio of minimum to maximum transmission is 0.6514.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             808.612
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.6242
_refine_diff_density_min         -0.4895
_refine_diff_density_rms         0.1152
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             8.4947
_refine_ls_goodness_of_fit_ref   1.1420
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1420
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0912P)^2^+0.0602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1977
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3860
_reflns_number_total             6398
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01356e2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7716356--7716359.cif.'
_cod_database_code               7716358
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C15(H15), C14(H14), C23(H23), C22(H22), C18(H18), C12(H12), C30(H30),
 C34(H34), C7(H7), C11(H11), C19(H19), C20(H20), C37(H37), C27(H27), C31(H31),
 C33(H33), C8(H8), C3(H3), C26(H26), C38(H38), C39(H39), C41(H41), C43(H43),
 C9(H9), C42(H42), C1(H1), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'