<i>De Novo</i>-Designed Near-Infrared Nanoaggregates for Super-Resolution Monitoring of Lysosomes in Cells, in Whole Organoids, and <i>in Vivo</i>.
Fang, Hongbao; Yao, Shankun; Chen, Qixin; Liu, Chunyan; Cai, Yuqi; Geng, Shanshan; Bai, Yang; Tian, Zhiqi; Zacharias, Amanda L.; Takebe, Takanori; Chen, Yuncong; Guo, Zijian; He, Weijiang; Diao, Jiajie; ACS nano  (2019) –; doi:10.1021/acsnano.9b08011

data_4517196
_publ_section_title
;
 <i>De Novo</i>-Designed Near-Infrared Nanoaggregates for Super-Resolution
 Monitoring of Lysosomes in Cells, in Whole Organoids, and <i>in Vivo</i>.
;
_journal_name_full               'ACS nano'
_journal_paper_doi               10.1021/acsnano.9b08011
_journal_year                    2019
_chemical_formula_sum            'C28 H28 Br N O2'
_chemical_formula_weight         490.42
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                93.646(2)
_cell_angle_beta                 107.158(2)
_cell_angle_gamma                93.044(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4787(7)
_cell_length_b                   11.5245(9)
_cell_length_c                   13.9097(13)
_cell_measurement_reflns_used    4986
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.25
_cell_volume                     1292.35(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8698
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.250
_exptl_absorpt_coefficient_mu    1.613
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0508P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3881
_reflns_number_total             4526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn9b08011_si_003.cif
_cod_data_source_block           20181106gzj_0m_a_sq
_cod_database_code               4517196
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              43985
_shelx_hkl_checksum              11128
_shelx_fab_checksum              66018