Multicolor Tunable Polymeric Nanoparticle from the Tetraphenylethylene Cage for Temperature Sensing in Living Cells.
Wang, Zhen; He, Xuewen; Yong, Tuying; Miao, Yu; Zhang, Chun; Zhong Tang, Ben; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b11544

data_4133865
_publ_section_title
;
 Multicolor Tunable Polymeric Nanoparticle from the Tetraphenylethylene
 Cage for Temperature Sensing in Living Cells.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b11544
_journal_year                    2019
_chemical_formula_sum            'C80 H69 Cl4 N12 O19'
_chemical_formula_weight         1644.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                73.790(4)
_cell_angle_beta                 88.028(4)
_cell_angle_gamma                72.853(4)
_cell_formula_units_Z            2
_cell_length_a                   10.464(2)
_cell_length_b                   15.367(3)
_cell_length_c                   26.131(6)
_cell_measurement_reflns_used    2122
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.94
_cell_measurement_theta_min      2.38
_cell_volume                     3850.2(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.1552
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22205
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.846
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             1706
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         13415
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.2070
_refine_ls_R_factor_gt           0.1077
_refine_ls_shift/su_max          0.284
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2869
_refine_ls_wR_factor_ref         0.3755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6264
_reflns_number_total             13415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11544_si_002.cif
_cod_data_source_block           mo_161221b_0m
_cod_original_cell_volume        3850.0(15)
_cod_database_code               4133865
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              38712
_shelx_hkl_checksum              49220