Carbon (sp3) tetrel bonding mediated BODIPY supramolecular assembly via unprecedented synergy of Csp3⋯N and Csp3⋯F pair interactions
Ayhan, Mehmet Menaf; Özcan, Emrah; Dedeoglu, Burcu; Chumakov, Yurii; Zorlu, Yunus; Coşut, Bünyemin; CrystEngComm 23 (2021) 268–272; doi:10.1039/D0CE01640C

data_7241767
_publ_section_title
;
 Carbon (sp3) tetrel bonding mediated BODIPY supramolecular assembly via
 unprecedented synergy of Csp3&#x22EF;N and Csp3&#x22EF;F pair
 interactions
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              268
_journal_page_last               272
_journal_paper_doi               10.1039/D0CE01640C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C18 H17 B F2 I N3'
_chemical_formula_sum            'C18 H17 B F2 I N3'
_chemical_formula_weight         451.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-05-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.745(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9264(12)
_cell_length_b                   11.4332(9)
_cell_length_c                   10.9861(8)
_cell_measurement_reflns_used    3451
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.23
_cell_volume                     1785.6(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9432
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         2.286
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0350P)^2^+1.5142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2763
_reflns_number_total             3148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01640c2.cif
_cod_data_source_block           19gtu183
_cod_depositor_comments
'Adding full bibliography for 7241765--7241767.cif.'
_cod_database_code               7241767
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.848
_shelx_estimated_absorpt_t_min   0.540
_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:
 C18(H18), C2(H2), C15(H15), C16(H16), C17(H17)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C)
;
_shelx_res_checksum              21581
_olex2_submission_special_instructions 'No special instructions were received'