Facile construction of boranil complexes with aggregation-induced emission characteristics and their specific lipid droplets imaging applications
Zhao, Na; Ma, Chengcheng; Yang, Weiyao; Yin, Wei; Wei, Jiahui; Li, Nan; Chemical Communications  (2019) –; doi:10.1039/C9CC04041B

data_7123734
_publ_section_title
;
 Facile construction of boranil complexes with aggregation-induced
 emission characteristics and their specific lipid droplets imaging
 applications
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04041B
_journal_year                    2019
_chemical_formula_moiety         'C27 H24 B F2 N3 O, C H2 Cl2'
_chemical_formula_sum            'C28 H26 B Cl2 F2 N3 O'
_chemical_formula_weight         540.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-14 deposited with the CCDC.    2019-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                93.233(3)
_cell_angle_beta                 95.900(4)
_cell_angle_gamma                105.309(4)
_cell_formula_units_Z            2
_cell_length_a                   6.3782(3)
_cell_length_b                   11.9598(5)
_cell_length_c                   18.7878(8)
_cell_measurement_reflns_used    8064
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4810
_cell_measurement_theta_min      3.8310
_cell_volume                     1369.77(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0356
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_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     11.00 105.00   1.00    1.00    --   37.66  77.00 150.00   94
  2  \w    -32.00  57.00   1.00    1.00    --   37.66 -37.00   0.00   89
  3  \w     -4.00  77.00   1.00    1.00    --   37.66 -99.00  30.00   81
  4  \w    -32.00  57.00   1.00    1.00    --   37.66 -37.00 -90.00   89
  5  \w    -30.00  54.00   1.00    1.00    --   37.66 -57.00  60.00   84
  6  \w     21.00 105.00   1.00    1.00    --   37.66  57.00 -90.00   84
  7  \w     -4.00  77.00   1.00    1.00    --   37.66 -99.00 -30.00   81
  8  \w    -30.00  64.00   1.00    1.00    --   37.66 -77.00-180.00   94
  9  \w     39.00 109.00   1.00    1.78    --  108.00 -94.00-180.00   70
 10  \w     39.00 109.00   1.00    1.78    --  108.00 -94.00  90.00   70
 11  \w     91.00 176.00   1.00    1.78    --  108.00  45.00-120.00   85
 12  \w     39.00 109.00   1.00    1.78    --  108.00 -94.00   0.00   70
 13  \w     40.00 125.00   1.00    1.78    --  108.00 -45.00 -30.00   85
 14  \w     40.00 125.00   1.00    1.78    --  108.00 -45.00  60.00   85
 15  \w    100.00 178.00   1.00    1.78    --  108.00 111.00 -90.00   78
 16  \w     90.00 175.00   1.00    1.78    --  108.00  61.00  60.00   85
 17  \w     40.00 125.00   1.00    1.78    --  108.00 -45.00-120.00   85
 18  \w     38.00 116.00   1.00    1.78    --  108.00-111.00-180.00   78
 19  \w     40.00 125.00   1.00    1.78    --  108.00 -45.00 150.00   85
 20  \w     39.00 177.00   1.00    1.78    --  108.00   0.00  30.00  138
 21  \w     39.00 109.00   1.00    1.78    --  108.00 -94.00 -90.00   70
 22  \w     11.00 105.00   1.00    1.00    --   37.66  77.00  60.00   94
 23  \w     11.00 105.00   1.00    1.00    --   37.66  77.00  30.00   94
 24  \w     21.00 105.00   1.00    1.00    --   37.66  57.00-120.00   84
 25  \w     11.00 105.00   1.00    1.00    --   37.66  77.00 -60.00   94
 26  \w     18.00  91.00   1.00    1.00    --   37.66-125.00 -90.00   73
 27  \w     21.00 105.00   1.00    1.00    --   37.66  57.00 -30.00   84
 28  \w     70.00 178.00   1.00    1.78    --  108.00  15.00-180.00  108
 29  \w     81.00 176.00   1.00    1.78    --  108.00  77.00-120.00   95
 30  \w     81.00 176.00   1.00    1.78    --  108.00  77.00 -60.00   95
 31  \w     81.00 176.00   1.00    1.78    --  108.00  77.00   0.00   95
 32  \w     87.00 178.00   1.00    1.78    --  108.00  30.00-150.00   91
 33  \w     81.00 176.00   1.00    1.78    --  108.00  77.00 -90.00   95
 34  \w     81.00 176.00   1.00    1.78    --  108.00  77.00 150.00   95
 35  \w     81.00 176.00   1.00    1.78    --  108.00  77.00 -30.00   95
 36  \w     91.00 176.00   1.00    1.78    --  108.00  45.00-150.00   85
 37  \w     81.00 176.00   1.00    1.78    --  108.00  77.00  30.00   95
 38  \w     81.00 176.00   1.00    1.78    --  108.00  77.00  60.00   95
 39  \w     90.00 175.00   1.00    1.78    --  108.00  61.00  90.00   85
 40  \w     18.00 107.00   1.00    1.00    --   37.66  37.00  30.00   89
 41  \w     18.00 107.00   1.00    1.00    --   37.66  37.00-120.00   89
 42  \w     11.00 105.00   1.00    1.00    --   37.66  77.00 -90.00   94
 43  \w     18.00  91.00   1.00    1.00    --   37.66-125.00-180.00   73
 44  \w     11.00  82.00   1.00    1.00    --   37.66  77.00   0.00   71
 45  \w     21.00 105.00   1.00    1.00    --   37.66  57.00 150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0207727000
_diffrn_orient_matrix_UB_12      -0.0748881000
_diffrn_orient_matrix_UB_13      0.0643393000
_diffrn_orient_matrix_UB_21      -0.0847187000
_diffrn_orient_matrix_UB_22      -0.1109419000
_diffrn_orient_matrix_UB_23      -0.0519909000
_diffrn_orient_matrix_UB_31      0.2367562000
_diffrn_orient_matrix_UB_32      -0.0074537000
_diffrn_orient_matrix_UB_33      -0.0021821000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25282
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.941
_diffrn_reflns_theta_min         3.847
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0715
_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^)+(0.1167P)^2^+0.3417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4164
_reflns_number_total             5311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04041b2.cif
_cod_data_source_block           exp_15944
_cod_depositor_comments
;

2025-03-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H52 B2 Cl4 F4 N6 O2'
_cod_original_formula_weight         1080.45
_cod_original_formula_moiety         '2(C27 H24 B F2 N3 O), 2(C H2 Cl2)'
_cod_original_formula_units_Z            1
_cod_database_code               7123734
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C10(H10), C5(H5), C13(H13), C11(H11), C3(H3), C7(H7), C4(H4),
 C22(H22), C21(H21), C18(H18), C24(H24), C15(H15), C16(H16), C25(H25), C23(H23),
  C17(H17), C14(H14)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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 6.811
_oxdiff_exptl_absorpt_empirical_full_min 0.587