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_7128300
_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         'C34 H25 B F2 N2'
_chemical_formula_sum            'C34 H25 B F2 N2'
_chemical_formula_weight         510.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-31
_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                 91.1160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.15670(10)
_cell_length_b                   7.75280(10)
_cell_length_c                   34.6394(3)
_cell_measurement_reflns_used    16262
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.5230
_cell_measurement_theta_min      2.5480
_cell_volume                     2458.59(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.969
_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   -108.00 -47.00   0.50    0.07    --  -45.62 -82.00   3.00  122
  2  \w    -64.00  15.00   0.50    0.07    --  -45.62  82.00 125.00  158
  3  \w     -8.00  69.00   0.50    0.07    --   45.62 -82.00   3.00  154
  4  \w   -148.00-123.00   0.50    0.29    -- -100.00 -82.00   3.00   50
  5  \w    -75.00 -29.00   0.50    0.29    -- -100.00  82.00 125.00   92
  6  \w     76.00 152.00   0.50    0.29    --  101.75  82.00 125.00  152
  7  \w     29.00 127.00   0.50    0.29    --  101.75 -82.00   3.00  196
  8  \w   -111.00 -85.00   0.50    0.07    --  -45.62-125.00-180.00   52
  9  \w   -118.00 -77.00   0.50    0.07    --  -45.62-125.00 150.00   82
 10  \w    -56.00  24.00   0.50    0.07    --  -45.62  38.00 120.00  160
 11  \w   -172.00 -84.00   0.50    0.29    -- -100.00 -30.00-150.00  176
 12  \w   -174.00 -88.00   0.50    0.29    -- -100.00 -30.00  30.00  172
 13  \w   -174.00 -82.00   0.50    0.29    -- -100.00 -15.00-120.00  184
 14  \w   -109.00 -29.00   0.50    0.29    -- -100.00  61.00 -30.00  160
 15  \w   -152.00 -98.00   0.50    0.29    -- -100.00 -61.00 -30.00  108
 16  \w     96.00 121.00   0.50    0.29    --  101.75  45.00-150.00   50
 17  \w    136.00 169.00   0.50    0.29    --  101.75  45.00 -90.00   66
 18  \w     60.00  98.00   0.50    0.29    --  101.75 -45.00 120.00   76
 19  \w     30.00  85.00   0.50    0.29    --  101.75 -45.00  30.00  110
 20  \w     88.00 168.00   0.50    0.29    --  101.75  45.00  90.00  160
 21  \w     27.00 117.00   0.50    0.29    --  101.75 -15.00 -30.00  180
 22  \w     89.00 167.00   0.50    0.29    --  101.75  45.00  60.00  156
;
_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      0.0339749000
_diffrn_orient_matrix_UB_12      -0.0743387000
_diffrn_orient_matrix_UB_13      0.0404312000
_diffrn_orient_matrix_UB_21      0.0762557000
_diffrn_orient_matrix_UB_22      -0.1556728000
_diffrn_orient_matrix_UB_23      -0.0184949000
_diffrn_orient_matrix_UB_31      0.1461526000
_diffrn_orient_matrix_UB_32      0.0985643000
_diffrn_orient_matrix_UB_33      0.0012553000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            24826
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.805
_diffrn_reflns_theta_min         2.552
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88418
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+1.1375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4500
_reflns_number_total             4897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02307a2.cif
_cod_data_source_block           045103_wyl_100k_a
_cod_depositor_comments
'Adding full bibliography for 7128299--7128300.cif.'
_cod_database_code               7128300
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.899
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C19(H19), C21(H21), C22(H22), C24(H24), C26(H26), C27(H27),
 C28(H28), C32(H32)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C)
;
_shelx_res_checksum              7591
_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 1.253
_oxdiff_exptl_absorpt_empirical_full_min 0.900