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_7716356
_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         'C21 H14 B F2 N3 O2'
_chemical_formula_sum            'C21 H14 B F2 N3 O2'
_chemical_formula_weight         389.16
_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             2024-04-20
_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                87.523(9)
_cell_angle_beta                 85.753(10)
_cell_angle_gamma                77.440(8)
_cell_formula_units_Z            2
_cell_length_a                   7.786(3)
_cell_length_b                   10.093(3)
_cell_length_c                   11.219(4)
_cell_measurement_reflns_used    3027
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.07
_cell_volume                     857.8(5)
_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 0.9970
_diffrn_measured_fraction_theta_max 0.9970
_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  0.0931
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11611
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9970
_diffrn_reflns_theta_full        24.9991
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             400.305
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.3830
_refine_diff_density_min         -0.4255
_refine_diff_density_rms         0.1005
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.8479
_refine_ls_goodness_of_fit_ref   1.0779
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0779
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+0.0713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1840
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2117
_reflns_number_total             3016
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01356e2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7716356--7716359.cif.'
_cod_database_code               7716356
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C7(H7), C6(H6), C14(H14), C12(H12), C11(H11), C4(H4), C10(H10),
 C3(H3a), C15(H15), C1(H1), C18(H18), C19(H19), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'