A palate of fluorescent corannulene derivatives: synthesis, spectroscopic properties, and bio-imaging application.
Wang, Yali; Jiang, Haiyan; Liu, Xueling; Xu, Jun; Gao, Yan; Finney, Nathaniel S.; Chemical communications (Cambridge, England) 57 (2021) 5818–5821; doi:10.1039/d1cc02307a

data_7128299
_publ_section_title
;
 A palate of fluorescent corannulene derivatives: synthesis, spectroscopic
 properties, and bio-imaging application.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5818
_journal_page_last               5821
_journal_paper_doi               10.1039/d1cc02307a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C36 H23 N O2'
_chemical_formula_sum            'C36 H23 N O2'
_chemical_formula_weight         501.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-01
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-04-07 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1874(5)
_cell_length_b                   7.5058(3)
_cell_length_c                   37.0743(18)
_cell_measurement_reflns_used    4601
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2110
_cell_measurement_theta_min      3.4950
_cell_volume                     4782.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_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      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.950
_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    -61.00  29.00   0.50    1.75    --  -47.00  19.00-120.00  180
  2  \w     56.00 119.00   0.50    1.75    --   47.00  57.00-180.00  126
  3  \w     93.00 153.00   0.50    7.00    --  107.61  37.00  30.00  120
  4  \w     76.00 109.00   0.50    7.00    --  107.61 -99.00-150.00   66
  5  \w     35.00 104.00   0.50    7.00    --  107.61-125.00-177.00  138
  6  \w     38.00 102.00   0.50    7.00    --  107.61 -99.00   0.00  128
  7  \w     63.00  97.00   0.50    1.75    --   47.00-136.00  99.00   68
  8  \w   -145.00-118.00   0.50    7.00    -- -100.00-133.00 -81.00   54
  9  \w   -163.00 -93.00   0.50    7.00    -- -100.00  -6.00 -38.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0042203000
_diffrn_orient_matrix_UB_12      -0.1523268000
_diffrn_orient_matrix_UB_13      -0.0278766000
_diffrn_orient_matrix_UB_21      0.0054302000
_diffrn_orient_matrix_UB_22      -0.1366224000
_diffrn_orient_matrix_UB_23      0.0308233000
_diffrn_orient_matrix_UB_31      -0.0893799000
_diffrn_orient_matrix_UB_32      -0.0152546000
_diffrn_orient_matrix_UB_33      0.0004729000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            15372
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.522
_diffrn_reflns_theta_min         3.507
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       needle
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0880P)^2^+1.9456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3629
_reflns_number_total             4783
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02307a2.cif
_cod_data_source_block           nap-cor-yl
_cod_depositor_comments
'Adding full bibliography for 7128299--7128300.cif.'
_cod_database_code               7128299
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.823
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C12(H12), C15(H15), C17(H17), C22(H22), C23(H23), C25(H25),
 C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C34(H34)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C)
;
_shelx_res_checksum              84052
_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 4.041
_oxdiff_exptl_absorpt_empirical_full_min 0.567