BODIPY-phenylacetylene macrocycle motifs for enhanced light-harvesting and energy transfer applications
Yousaf, Muhammad; Lough, Alan; Schott, Eduardo; Koivisto, Bryan Douglas; RSC Adv.  (2015) –; doi:10.1039/C5RA08592F

data_7220908
_publ_section_title
;
 BODIPY-phenylacetylene macrocycle motifs for enhanced light-harvesting
 and energy transfer applications
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA08592F
_journal_year                    2015
_chemical_formula_moiety         'C55 H33 B F2 N2, C H2 Cl2'
_chemical_formula_sum            'C56 H35 B Cl2 F2 N2'
_chemical_formula_weight         855.57
_chemical_name_systematic        'BODIPY Phenylacetylene Macrocycle'
_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-2014/6
_audit_update_record
;
2015-03-31 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                86.895(2)
_cell_angle_beta                 85.724(2)
_cell_angle_gamma                89.541(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7852(4)
_cell_length_b                   13.7533(4)
_cell_length_c                   25.2899(10)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      65.62
_cell_measurement_theta_min      3.47
_cell_volume                     4428.0(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.958
_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  0.0687
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_laue_measured_fraction_full 0.963
_diffrn_reflns_laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16017
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.969
_diffrn_reflns_theta_min         1.754
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM: Hexane (1:1)'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         16017
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0876P)^2^+5.9630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12463
_reflns_number_total             16017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra08592f2.cif
_cod_data_source_block           d14142twin
_cod_database_code               7220908
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.875
_shelxl_version_number           2014/6
_shelx_res_checksum              61411
_shelx_hkl_checksum              43160