Flattened Calixarene-Like Cyclic BODIPY Array: A New Photosynthetic Antenna Model.
Ke, Xian-Sheng; Kim, Taeyeon; Lynch, Vincent M.; Kim, Dongho; Sessler, Jonathan L.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b08611

data_4126437
_publ_section_title
;
 Flattened Calixarene-Like Cyclic BODIPY Array: A New Photosynthetic
 Antenna Model.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b08611
_journal_year                    2017
_chemical_formula_moiety         'C84 H84 N9 F6 B3, C60, C H2 Cl2'
_chemical_formula_sum            'C145 H86 B3 Cl2 F6 N9'
_chemical_formula_weight         2171.55
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                89.927(3)
_cell_angle_beta                 79.223(4)
_cell_angle_gamma                64.790(4)
_cell_formula_units_Z            2
_cell_length_a                   14.3058(6)
_cell_length_b                   14.5681(5)
_cell_length_c                   28.6607(12)
_cell_measurement_reflns_used    8045
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.2
_cell_measurement_theta_min      3.34
_cell_volume                     5288.2(4)
_computing_cell_refinement
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_collection
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_reduction
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. SHELXT.  An Integrated Space Group 
and Crystal Structure Determination Program.  

;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Agilent SuperNova with AtlasS2 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24041
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.454
_diffrn_reflns_theta_min         3.152
_diffrn_source                   'sealed microfocus tube'
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       plate
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1540
_refine_ls_number_reflns         24041
_refine_ls_number_restraints     1310
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0901
_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^)+(0.1712P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2475
_refine_ls_wR_factor_ref         0.2645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16829
_reflns_number_total             24041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b08611_si_003.cif
_cod_data_source_block           shelx
_cod_database_code               4126437
_shelx_shelxl_version_number     2016/6
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              45807
_shelx_hkl_checksum              84887
_shelx_fab_checksum              64140