Synthesis and photophysical properties of 1,7-aroyl BODIPYs: an experimental and theoretical study
Efimov, Ilya V.; Miftyakhova, Almira R.; Matveeva, Maria D.; Zhilyaev, Dmitry I.; Czulkin, Paweł.; Janasik, Patryk; Talarico, Giovanni; Voskressensky, Leonid G.; New Journal of Chemistry 46 (2022) 19291–19300; doi:10.1039/D2NJ04237A

data_7061948
_publ_section_title
;
 Synthesis and photophysical properties of 1,7-aroyl BODIPYs: an
 experimental and theoretical study
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19291
_journal_page_last               19300
_journal_paper_doi               10.1039/D2NJ04237A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C41 H26 B Cl F2 N2 O2'
_chemical_formula_sum            'C41 H26 B Cl F2 N2 O2'
_chemical_formula_weight         662.90
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-02-18
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2022-04-13 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                96.626(5)
_cell_angle_beta                 113.842(7)
_cell_angle_gamma                92.648(6)
_cell_formula_units_Z            2
_cell_length_a                   11.3147(9)
_cell_length_b                   11.5393(8)
_cell_length_c                   13.8464(9)
_cell_measurement_reflns_used    2711
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.2890
_cell_measurement_theta_min      2.3230
_cell_volume                     1633.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9555
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9885
_diffrn_measured_fraction_theta_max 0.9608
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -25.00  12.00   1.00  120.00    --  -20.64 -99.00  60.00   37
  2  \w     -6.00  91.00   1.00  120.00    --   23.14  77.00 -90.00   97
  3  \w    -15.00  89.00   1.00  120.00    --   23.14  19.00  90.00  104
  4  \w    -43.00  51.00   1.00  120.00    --   23.14 -77.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0215401000
_diffrn_orient_matrix_UB_12      0.0403900000
_diffrn_orient_matrix_UB_13      -0.0258388000
_diffrn_orient_matrix_UB_21      0.0622740000
_diffrn_orient_matrix_UB_22      -0.0206866000
_diffrn_orient_matrix_UB_23      0.0198272000
_diffrn_orient_matrix_UB_31      -0.0201227000
_diffrn_orient_matrix_UB_32      -0.0425495000
_diffrn_orient_matrix_UB_33      -0.0463133000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12314
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.79
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.2395
_reflns_number_gt                3814
_reflns_number_total             8438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2nj04237a3.cif
_cod_data_source_block           exp_1130
_cod_depositor_comments          'Adding full bibliography for 7061948.cif.'
_cod_database_code               7061948
_reflns_odcompleteness_completeness 98.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.152
_oxdiff_exptl_absorpt_empirical_full_min 0.861