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_7123733
_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         'C17 H19 B F2 N2 O'
_chemical_formula_sum            'C17 H19 B F2 N2 O'
_chemical_formula_weight         316.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 92.880(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3794(2)
_cell_length_b                   17.4457(5)
_cell_length_c                   13.9241(4)
_cell_measurement_reflns_used    6426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.9250
_cell_measurement_theta_min      4.0250
_cell_volume                     1547.70(8)
_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 0.987
_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    -30.00  54.00   1.00    1.00    --   37.66 -57.00-120.00   84
  2  \w     18.00  91.00   1.00    1.00    --   37.66-125.00   0.00   73
  3  \w    -30.00  54.00   1.00    1.00    --   37.66 -57.00  60.00   84
  4  \w     21.00 105.00   1.00    1.00    --   37.66  57.00-180.00   84
  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  57.00-120.00   84
  7  \w     39.00 109.00   1.00    1.00    --  108.00 -94.00-120.00   70
  8  \w     38.00 129.00   1.00    1.00    --  108.00 -30.00-150.00   91
  9  \w     81.00 176.00   1.00    1.00    --  108.00  77.00 -30.00   95
 10  \w     38.00 116.00   1.00    1.00    --  108.00-111.00-150.00   78
 11  \w     39.00 109.00   1.00    1.00    --  108.00 -94.00 -60.00   70
 12  \w     38.00 129.00   1.00    1.00    --  108.00 -30.00 120.00   91
 13  \w    100.00 178.00   1.00    1.00    --  108.00 111.00   0.00   78
 14  \w     41.00 126.00   1.00    1.00    --  108.00 -61.00 -60.00   85
 15  \w    -30.00  54.00   1.00    1.00    --   37.66 -57.00 120.00   84
 16  \w     21.00 105.00   1.00    1.00    --   37.66  57.00 -60.00   84
 17  \w     11.00 105.00   1.00    1.00    --   37.66  77.00   0.00   94
 18  \w    -30.00  54.00   1.00    1.00    --   37.66 -57.00   0.00   84
 19  \w    -30.00  54.00   1.00    1.00    --   37.66 -57.00-180.00   84
 20  \w     21.00 105.00   1.00    1.00    --   37.66  57.00  90.00   84
 21  \w     70.00 178.00   1.00    1.00    --  108.00  15.00 -90.00  108
 22  \w     70.00 178.00   1.00    1.00    --  108.00  15.00  90.00  108
 23  \w     70.00 178.00   1.00    1.00    --  108.00  15.00-180.00  108
 24  \w     91.00 120.00   1.00    1.00    --  108.00  45.00 -60.00   29
 25  \w     41.00 126.00   1.00    1.00    --  108.00 -61.00  30.00   85
;
_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      -0.0106024000
_diffrn_orient_matrix_UB_12      0.0045302000
_diffrn_orient_matrix_UB_13      0.1101425000
_diffrn_orient_matrix_UB_21      0.0217999000
_diffrn_orient_matrix_UB_22      -0.0877940000
_diffrn_orient_matrix_UB_23      0.0066640000
_diffrn_orient_matrix_UB_31      0.2406184000
_diffrn_orient_matrix_UB_32      0.0081487000
_diffrn_orient_matrix_UB_33      0.0098983000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14733
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.013
_diffrn_reflns_theta_min         5.988
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62597
_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    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0734
_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^)+(0.1209P)^2^+0.9222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2650
_reflns_number_total             3000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04041b2.cif
_cod_data_source_block           exp_15939
_cod_database_code               7123733
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.83
_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:
 C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14), C17(H17), C18(H18),
 C20(H20)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_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 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.695