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_7047643
_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            'C52 H36 B2 N2 O8'
_chemical_formula_weight         838.45
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_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                 95.835(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.352(3)
_cell_length_b                   13.0080(6)
_cell_length_c                   16.4737(10)
_cell_measurement_reflns_used    7529
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.24
_cell_measurement_theta_min      3.58
_cell_volume                     8389.0(9)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27620
_diffrn_reflns_theta_full        67.24
_diffrn_reflns_theta_max         67.24
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.9446
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                4733
_reflns_number_total             7529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt03374a2.cif
_cod_data_source_block           exp_8721
_cod_depositor_comments
'Adding full bibliography for 7047640--7047645.cif.'
_cod_original_cell_volume        8388.9(9)
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               7047643