Novel Fluorescent Fluorine-Boron Complexes: Synthesis, Crystal Structure, Photoluminescence, and Electrochemistry Properties
Ying Zhou; Yi Xiao; Dan Li; Meiyan Fu; Xuhong Qian; Journal of Organic Chemistry 73 (2008) 1571–1574; doi:10.1021/jo702265x

data_4023274
_publ_section_title
;
 Novel Fluorescent Fluorine-Boron Complexes: Synthesis, Crystal
 Structure, Photoluminescence, and Electrochemistry Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1571
_journal_page_last               1574
_journal_paper_doi               10.1021/jo702265x
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C18 H11 B F2 N2 O'
_chemical_formula_weight         320.10
_space_group_IT_number           14
_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
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_cell_angle_beta                 101.136(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6750(10)
_cell_length_b                   11.4882(13)
_cell_length_c                   14.4342(18)
_cell_measurement_reflns_used    1361
_cell_measurement_temperature    273(2)
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_cell_measurement_theta_min      2.88
_cell_volume                     1411.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7810
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9747
_exptl_absorpt_correction_T_min  0.9555
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       column
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.41
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_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.183
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0582P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                1821
_reflns_number_total             3158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo702265x-File004.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4023274