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_4126438
_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         '2 C84 H84 N9 B3 F6, C60, 1/2 H2 O'
_chemical_formula_sum            'C228 H168 B6 F12 N18 O0.5'
_chemical_formula_weight         3460.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 98.616(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.5838(10)
_cell_length_b                   21.7474(10)
_cell_length_c                   23.3461(11)
_cell_measurement_reflns_used    2563
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.7
_cell_measurement_theta_min      3.14
_cell_volume                     9328.8(8)
_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
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Agilent SuperNova with Atlas S2 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.1485
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33502
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.870
_diffrn_reflns_theta_min         2.792
_diffrn_source                   'sealed microfocus tube'
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.54
_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    1.232
_exptl_crystal_description       plate
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         18393
_refine_ls_number_restraints     776
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.0957
_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^)+(0.1166P)^2^+0.5305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9238
_reflns_number_total             18393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b08611_si_004.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C228 H168 B6   F12 N18 O0.50'
_cod_database_code               4126438
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              99491
_shelx_hkl_checksum              4810
_shelx_fab_checksum              50294