Solvatochromism, acidochromism and aggregation-induced emission of propeller-shaped spiroborates.
Li, Kang; Cui, Jichun; Yang, Zeren; Huo, Yanmin; Duan, Wenzeng; Gong, Shuwen; Liu, Zhipeng; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15002–15008; doi:10.1039/c8dt03374a

data_7047644
_publ_section_title
;
 Solvatochromism, acidochromism and aggregation-induced emission of
 propeller-shaped spiroborates.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15002
_journal_page_last               15008
_journal_paper_doi               10.1039/c8dt03374a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C27 H23 B N2 O3'
_chemical_formula_weight         434.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-05 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.422(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3039(3)
_cell_length_b                   15.2929(4)
_cell_length_c                   14.3427(4)
_cell_measurement_reflns_used    4356
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      71.42
_cell_measurement_theta_min      4.23
_cell_volume                     2260.01(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14300
_diffrn_reflns_theta_full        71.42
_diffrn_reflns_theta_max         71.42
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_correction_T_min  0.1875
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4356
_refine_ls_number_restraints     960
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.5798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                3439
_reflns_number_total             4356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt03374a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7047640--7047645.cif.'
_cod_original_cell_volume        2260.02(10)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7047644