Preparation of Highly Fluorescent Host-Guest Complexes with Tunable Color upon Encapsulation.
Yamashina, Masahiro; Sartin, Matthew M.; Sei, Yoshihisa; Akita, Munetaka; Takeuchi, Satoshi; Tahara, Tahei; Yoshizawa, Michito; Journal of the American Chemical Society 137 (2015) 9266–9269; doi:10.1021/jacs.5b06195

data_4124147
_publ_contact_author             'Michito Yoshizawa'
_publ_section_title
;
 Preparation of Highly Fluorescent Host-Guest Complexes with Tunable Color
 upon Encapsulation.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9266
_journal_page_last               9269
_journal_paper_doi               10.1021/jacs.5b06195
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C232 H201 B F2 N17 O64 Pt2'
_chemical_formula_weight         4690.08
_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
_cell_angle_alpha                74.698(3)
_cell_angle_beta                 72.145(3)
_cell_angle_gamma                77.768(3)
_cell_formula_units_Z            2
_cell_length_a                   21.5806(14)
_cell_length_b                   21.7696(14)
_cell_length_c                   25.8234(16)
_cell_measurement_temperature    90(2)
_cell_volume                     11024.3(12)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_laue_measured_fraction_full 0.969
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            172022
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.446
_exptl_absorpt_coefficient_mu    3.106
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             4806
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.182
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2863
_refine_ls_number_reflns         38667
_refine_ls_number_restraints     3973
_refine_ls_restrained_S_all      2.102
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.188
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2448
_refine_ls_wR_factor_ref         0.2542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33187
_reflns_number_total             38667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b06195_si_002.cif
_cod_data_source_block           MY463H
_cod_depositor_comments          'Adding full bibliography for 4124147.cif.'
_cod_database_code               4124147
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.746
_shelxl_version_number           2014/6
_shelx_res_checksum              7200
_shelx_hkl_checksum              14680