BODIPY blocked anthroxyl radicals: the substituent effect on reactivity and fluorescence turn-on detection of a hydroxyl radical.
Miao, Fang; Lim, Zheng Long; Hu, Pan; Dong, Shaoqiang; Qi, Qingbiao; Zhang, Xiaojie; Wu, Jishan; Organic & biomolecular chemistry 15 (2017) 3188–3191; doi:10.1039/c7ob00586e

data_7155614
_publ_section_title
;
 BODIPY blocked anthroxyl radicals: the substituent effect on reactivity
 and fluorescence turn-on detection of a hydroxyl radical.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3188
_journal_page_last               3191
_journal_paper_doi               10.1039/c7ob00586e
_journal_volume                  15
_journal_year                    2017
_chemical_formula_moiety         'C13.50 H11 B0.50 F N O0.50'
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-09 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_collection       'APEX3 v2015.5.2'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_max         72.278
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_exptl_absorpt_coefficient_mu    0.777
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       'prism frag'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2077
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_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0501
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+1.5525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1271
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_reflns_number_gt                1838
_reflns_number_total             2077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ob00586e2.cif
_cod_data_source_block           g271
_cod_original_formula_sum        'C13.50 H11 B0.50 F N O0.50'
_cod_database_code               7155614
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              94271