Organic nanoparticles with ultrahigh stimulated emission depletion efficiency for low-power STED nanoscopy.
Man, Zhongwei; Lv, Zheng; Xu, Zhenzhen; Cui, Hongtu; Liao, Qing; Zheng, Lemin; Jin, Xue; He, Qihua; Fu, Hongbing; Nanoscale 11 (2019) 12990–12996; doi:10.1039/c9nr02781e

data_1551477
_publ_section_title
;
 Organic nanoparticles with ultrahigh stimulated emission depletion
 efficiency for low-power STED nanoscopy.
;
_journal_issue                   27
_journal_name_full               Nanoscale
_journal_page_first              12990
_journal_page_last               12996
_journal_paper_doi               10.1039/c9nr02781e
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C48 H32 F2 N4'
_chemical_formula_sum            'C48 H32 F2 N4'
_chemical_formula_weight         702.77
_chemical_name_systematic        20180713-A2
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-10-25 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.317(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1059(4)
_cell_length_b                   14.9921(4)
_cell_length_c                   14.7772(4)
_cell_measurement_reflns_used    5446
_cell_measurement_temperature    296.96(10)
_cell_measurement_theta_max      73.2790
_cell_measurement_theta_min      5.7610
_cell_volume                     3773.36(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.96(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -89.00  31.00   0.50    5.00    --    0.00 -82.00-150.00  240
  2  \w    -89.00  17.00   0.50    5.00    --    0.00 -37.00 120.00  212
  3  \w    -10.00  40.00   0.50    5.00    --    0.00  37.00-180.00  100
  4  \w     54.00  88.00   0.50    5.00    --    0.00  37.00-180.00   68
  5  \w     23.00  73.00   0.50   20.00    --   94.60 -30.00  90.00  100
  6  \w     75.00 101.00   0.50   20.00    --   94.60  61.00   0.00   52
  7  \w     17.00  48.00   0.50   20.00    --   94.60 -61.00-120.00   62
  8  \w    124.00 167.00   0.50   20.00    --   94.60  30.00 -90.00   86
  9  \w     86.00 111.00   0.50   20.00    --   94.60 -30.00  90.00   50
 10  \w     51.00  99.00   0.50   20.00    --   94.60 -61.00-120.00   96
 11  \w    131.00 184.00   0.50   20.00    --   94.60  61.00   0.00  106
 12  \w     11.00 112.00   0.50   20.00    --   94.60 -45.00  90.00  202
 13  \w     34.00 107.00   0.50   20.00    --   94.60 -61.00  90.00  146
 14  \w     78.00 156.00   0.50   20.00    --   94.60  30.00   0.00  156
 15  \w      5.00  31.00   0.50   20.00    --   94.60 -61.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0873160000
_diffrn_orient_matrix_UB_12      0.0225887000
_diffrn_orient_matrix_UB_13      0.0049449000
_diffrn_orient_matrix_UB_21      -0.0202442000
_diffrn_orient_matrix_UB_22      -0.0448575000
_diffrn_orient_matrix_UB_23      -0.0930312000
_diffrn_orient_matrix_UB_31      -0.0119617000
_diffrn_orient_matrix_UB_32      -0.0896550000
_diffrn_orient_matrix_UB_33      0.0478370000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11538
_diffrn_reflns_point_group_measured_fraction_full 0.703
_diffrn_reflns_point_group_measured_fraction_max 0.671
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.027
_diffrn_reflns_theta_min         3.928
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 978 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5147
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0863
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2855
_refine_ls_wR_factor_ref         0.3057
_reflns_Friedel_coverage         0.335
_reflns_Friedel_fraction_full    0.384
_reflns_Friedel_fraction_max     0.351
_reflns_number_gt                4168
_reflns_number_total             5147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nr02781e2.cif
_cod_data_source_block           20180713-a2
_cod_depositor_comments          'Adding full bibliography for 1551477.cif.'
_cod_database_code               1551477
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C12 H12 N2 F2'
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.931
_oxdiff_exptl_absorpt_empirical_full_min 0.425