Formation of emissive nanoparticles from tetraphenylethylene-containing boronate macrocycles: preparation, characterization and functionalization
Hoshi, Mitsuki; Kaneko, Naoyoshi; Nishiyabu, Ryuhei; Kubo, Yuji; Journal of Materials Chemistry C 6 (2018) 11052–; doi:10.1039/C8TC03748E

data_7237493
_publ_section_title
;
 Formation of emissive nanoparticles from tetraphenylethylene-containing
 boronate macrocycles: preparation, characterization and functionalization
;
_journal_issue                   41
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11052
_journal_paper_doi               10.1039/C8TC03748E
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C78 H83 B4 N O10'
_chemical_formula_sum            'C78 H83 B4 N O10'
_chemical_formula_weight         1237.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-02-22 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.469(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.9998(4)
_cell_length_b                   32.4732(13)
_cell_length_c                   20.5832(8)
_cell_measurement_reflns_used    24952
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.12
_cell_volume                     7119.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.901
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65233
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.648
_diffrn_reflns_theta_min         2.012
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2632.00
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.132
_refine_diff_density_max         1.91
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     844
_refine_ls_number_reflns         19819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1316P)^2^+12.9807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2758
_refine_ls_wR_factor_ref         0.2911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13530
_reflns_number_total             19819
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8tc03748e2.cif
_cod_data_source_block           xcalibur
_cod_database_code               7237493
_shelx_res_checksum              43527
_shelx_hkl_checksum              68837