AIE-active organoboron complexes with highly efficient solid-state luminescence and their application as gas sensitive materials.
Gong, Shuwen; Liu, Qingsong; Wang, Xiaoqing; Xia, Bo; Liu, Zhipeng; He, Weijiang; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14063–14070; doi:10.1039/c5dt01525a

data_7035560
_publ_section_title
;
 AIE-active organoboron complexes with highly efficient solid-state
 luminescence and their application as gas sensitive materials.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14063
_journal_page_last               14070
_journal_paper_doi               10.1039/c5dt01525a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C21 H14 B F2 N O S'
_chemical_formula_weight         377.20
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-11 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.0567(5)
_cell_length_b                   16.8890(7)
_cell_length_c                   32.3602(12)
_cell_measurement_reflns_used    5357
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2170
_cell_measurement_theta_min      4.4880
_cell_volume                     7135.9(5)
_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  'CCD area detector'
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            25277
_diffrn_reflns_theta_full        67.24
_diffrn_reflns_theta_max         67.24
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.8797
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0681P)^2^+1.4104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                4613
_reflns_number_total             6394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01525a2.cif
_cod_data_source_block           exp_6257
_cod_depositor_comments
'Adding full bibliography for 7035560--7035563.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7035560