Expanded bodipy dyes: anion sensing using a bodipy analog with an additional difluoroboron bridge.
Guliyev, Ruslan; Ozturk, Seyma; Sahin, Ertan; Akkaya, Engin U.; Organic letters 14 (2012) 1528–1531; doi:10.1021/ol300260q

data_1507173
_publ_section_title
;
 Expanded bodipy dyes: anion sensing using a bodipy analog with an
 additional difluoroboron bridge.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1528
_journal_page_last               1531
_journal_paper_doi               10.1021/ol300260q
_journal_volume                  14
_journal_year                    2012
_chemical_formula_analytical     'C18 H22 B2 F4 N2 O2'
_chemical_formula_sum            'C18 H22 B2 F4 N2 O2'
_chemical_formula_weight         396
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-23T17:26:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                77.7851(49)
_cell_angle_beta                 69.8663(39)
_cell_angle_gamma                85.1833(56)
_cell_formula_units_Z            2
_cell_length_a                   9.7443(2)
_cell_length_b                   10.1539(3)
_cell_length_c                   12.1132(4)
_cell_measurement_reflns_used    2939
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3501
_cell_measurement_theta_min      2.0522
_cell_volume                     1099.72(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
        ????
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
        RAXIS conversion
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0829
_diffrn_orient_matrix_UB_12      0.0245
_diffrn_orient_matrix_UB_13      -0.0621
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_diffrn_orient_matrix_UB_22      0.0905
_diffrn_orient_matrix_UB_23      0.0437
_diffrn_orient_matrix_UB_31      0.0753
_diffrn_orient_matrix_UB_32      -0.0018
_diffrn_orient_matrix_UB_33      -0.0486
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0979
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_number            23625
_diffrn_reflns_reduction_process 'Lp corrections applied'
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_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.980
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_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
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_refine_ls_extinction_coef       0
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4488
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.089
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3719
_refine_ls_wR_factor_ref         0.245
_reflns_number_gt                2168
_reflns_number_total             4488
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ol300260q_si_002.cif
_cod_data_source_block           shelxleua-3-enson
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               1507173