Supramolecular Steric Hindrance Effect on Morphologies and Photophysical Behaviors of Spirocyclic Aromatic Hydrocarbon Nanocrystals
Li, Yin-Xiang; Zhang, He; Yu, Mengna; Wang, Sha-Sha; Liu, Yi-Ran; Lin, Dongqing; Xie, Linghai; Lin, Zong-Qiong; Huang, Wei; Nanoscale  (2019) –; doi:10.1039/C9NR01064E

data_1550703
_publ_section_title
;
 Supramolecular Steric Hindrance Effect on Morphologies and Photophysical
 Behaviors of Spirocyclic Aromatic Hydrocarbon Nanocrystals
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/C9NR01064E
_journal_year                    2019
_chemical_formula_sum            'C49 H28 O'
_chemical_formula_weight         632.71
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.315(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5472(13)
_cell_length_b                   12.2242(10)
_cell_length_c                   17.3652(15)
_cell_measurement_temperature    173(2)
_cell_volume                     3290.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1216
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13427
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.9845
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.2057
_refine_ls_R_factor_gt           0.1173
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2772
_refine_ls_wR_factor_ref         0.3170
_reflns_number_gt                2442
_reflns_number_total             4312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nr01064e2.cif
_cod_data_source_block           1
_cod_database_code               1550703