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_7231352
_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'
_chemical_formula_sum            'C57 H37 B F2 N2 O2'
_chemical_formula_weight         830.69
_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                77.650(2)
_cell_angle_beta                 74.953(2)
_cell_angle_gamma                73.617(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8320(5)
_cell_length_b                   13.6752(5)
_cell_length_c                   18.0475(7)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      65.34
_cell_measurement_theta_min      2.56
_cell_volume                     2448.18(18)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0771
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            84458
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.460
_diffrn_reflns_theta_max         67.460
_diffrn_reflns_theta_min         2.565
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00129(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0605P)^2^+0.7581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6282
_reflns_number_total             8542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra03384f2.cif
_cod_data_source_block           d1690_a_sq
_cod_database_code               7231352
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              2120
_shelx_fab_checksum              23562