Photophysical behaviour of BODIPY-phenylacetylene macrocyclic dyads for light-harvesting applications
Yousaf, Muhammad; Zarate, Ximena; Schott, Eduardo; Lough, Alan J.; Koivisto, Bryan D.; RSC Advances 8 (2018) 28533–; doi:10.1039/C8RA03384F

data_7231351
_publ_section_title
;
 Photophysical behaviour of BODIPY-phenylacetylene macrocyclic dyads for
 light-harvesting applications
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              28533
_journal_paper_doi               10.1039/C8RA03384F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C57 H37 B F2 N2 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C59 H41 B Cl4 F2 N2 O2'
_chemical_formula_weight         1000.55
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-11 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                67.977(4)
_cell_angle_beta                 69.106(4)
_cell_angle_gamma                86.313(4)
_cell_formula_units_Z            2
_cell_length_a                   13.4441(9)
_cell_length_b                   13.8945(9)
_cell_length_c                   15.6741(10)
_cell_measurement_reflns_used    6612
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      66.43
_cell_measurement_theta_min      3.44
_cell_volume                     2527.6(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29660
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.476
_diffrn_reflns_theta_max         67.476
_diffrn_reflns_theta_min         3.259
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.5381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       Block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         8880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+1.5931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6665
_reflns_number_total             8880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra03384f2.cif
_cod_data_source_block           d1689_a
_cod_database_code               7231351
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              86010