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_7053883
_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            'C17 H15 B F2 N4 O2 S'
_chemical_formula_weight         388.20
_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                62.48(3)
_cell_angle_beta                 87.54(2)
_cell_angle_gamma                86.180(19)
_cell_formula_units_Z            2
_cell_length_a                   6.9557(15)
_cell_length_b                   11.770(3)
_cell_length_c                   12.267(3)
_cell_measurement_reflns_used    1167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4637
_cell_measurement_theta_min      3.2643
_cell_volume                     888.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    0.0435
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5261
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.9162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     762
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0614P)^2^+0.0953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                2121
_reflns_number_total             3133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01361h.txt
_cod_data_source_block           exp_1836
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053883