Synthesis and fluorescence properties of isoindoline–benzazole-based boron difluoride complexes
Wang, Xiaoqing; Liu, Hou-ting; Cui, Jichun; Wu, Yanping; Lu, Hua; Lu, Jing; Liu, Zhipeng; He, Weijiang; New Journal of Chemistry 38 (2014) 1277–; doi:10.1039/c3nj01361h

data_7053886
_publ_section_title
;
 Synthesis and fluorescence properties of isoindoline--benzazole-based
 boron difluoride complexes
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1277
_journal_paper_doi               10.1039/c3nj01361h
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C15 H8 B F2 N3 O S'
_chemical_formula_weight         327.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.803(5)
_cell_angle_beta                 90.192(6)
_cell_angle_gamma                115.396(7)
_cell_formula_units_Z            4
_cell_length_a                   8.3276(6)
_cell_length_b                   9.7084(6)
_cell_length_c                   19.6254(12)
_cell_measurement_reflns_used    2956
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3750
_cell_measurement_theta_min      2.7219
_cell_volume                     1381.81(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9147
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_correction_T_min  0.9492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4880
_refine_ls_number_restraints     1338
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.1487
_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^)+(0.0000P)^2^+25.7410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3165
_refine_ls_wR_factor_ref         0.3225
_reflns_number_gt                4016
_reflns_number_total             4880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01361h.txt
_cod_data_source_block           exp_1851
_cod_original_cell_volume        1381.81(15)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7053886