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_7123732
_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         'C26 H18 B F2 N3 O'
_chemical_formula_sum            'C26 H18 B F2 N3 O'
_chemical_formula_weight         437.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-03-30
_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                 93.108(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1393(7)
_cell_length_b                   7.0248(4)
_cell_length_c                   37.8519(18)
_cell_measurement_reflns_used    4668
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2190
_cell_measurement_theta_min      4.6700
_cell_volume                     4285.2(4)
_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 0.990
_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  64.00   1.00    1.00    --   37.66 -77.00 -60.00   94
  2  \w     21.00 105.00   1.00    1.00    --   37.66  57.00-180.00   84
  3  \w     18.00  91.00   1.00    1.00    --   37.66-125.00 -30.00   73
  4  \w    -30.00  64.00   1.00    1.00    --   37.66 -77.00-120.00   94
  5  \w    -32.00  57.00   1.00    1.00    --   37.66 -37.00  60.00   89
  6  \w    -30.00  64.00   1.00    1.00    --   37.66 -77.00 -30.00   94
  7  \w    -30.00  54.00   1.00    1.00    --   37.66 -57.00 150.00   84
  8  \w    -30.00  54.00   1.00    1.00    --   37.66 -57.00-150.00   84
  9  \w     91.00 176.00   1.00    1.00    --  108.00  45.00-120.00   85
 10  \w     91.00 176.00   1.00    1.00    --  108.00  45.00 -60.00   85
 11  \w     41.00 126.00   1.00    1.00    --  108.00 -61.00-180.00   85
 12  \w     39.00 109.00   1.00    1.00    --  108.00 -94.00 -30.00   70
 13  \w     87.00 178.00   1.00    1.00    --  108.00  30.00-150.00   91
 14  \w     39.00 109.00   1.00    1.00    --  108.00 -94.00  60.00   70
 15  \w     40.00 125.00   1.00    1.00    --  108.00 -45.00 -90.00   85
 16  \w     -4.00  77.00   1.00    1.00    --   37.66 -99.00  60.00   81
 17  \w     21.00 105.00   1.00    1.00    --   37.66  57.00   0.00   84
 18  \w      4.00  38.00   1.00    1.00    --   37.66  89.00 -57.00   34
 19  \w     11.00 105.00   1.00    1.00    --   37.66  77.00 -90.00   94
 20  \w     21.00 105.00   1.00    1.00    --   37.66  57.00-120.00   84
 21  \w     11.00 105.00   1.00    1.00    --   37.66  77.00  60.00   94
 22  \w     70.00 178.00   1.00    1.00    --  108.00  15.00  60.00  108
 23  \w     38.00  76.00   1.00    1.00    --  108.00-111.00-120.00   38
 24  \w     91.00 176.00   1.00    1.00    --  108.00  45.00 150.00   85
 25  \w     91.00 176.00   1.00    1.00    --  108.00  45.00 -30.00   85
 26  \w     41.00 126.00   1.00    1.00    --  108.00 -61.00  90.00   85
 27  \w     87.00 178.00   1.00    1.00    --  108.00  30.00 120.00   91
;
_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      -0.0147466000
_diffrn_orient_matrix_UB_12      -0.0099857000
_diffrn_orient_matrix_UB_13      0.0398367000
_diffrn_orient_matrix_UB_21      -0.0943126000
_diffrn_orient_matrix_UB_22      -0.0109229000
_diffrn_orient_matrix_UB_23      -0.0085475000
_diffrn_orient_matrix_UB_31      0.0054004000
_diffrn_orient_matrix_UB_32      -0.2187351000
_diffrn_orient_matrix_UB_33      -0.0013861000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            20352
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.962
_diffrn_reflns_theta_min         4.680
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0726
_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^)+(0.1117P)^2^+1.1755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2819
_reflns_number_total             4167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04041b2.cif
_cod_data_source_block           exp_15827
_cod_original_cell_volume        4285.1(4)
_cod_database_code               7123732
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.90
_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:
 C8(H8), C11(H11), C12(H12), C14(H14), C16(H16), C19(H19), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.684
_oxdiff_exptl_absorpt_empirical_full_min 0.535