9,10-Azaboraphenanthrene-containing small molecules and conjugated polymers: synthesis and their application in chemodosimeters for the ratiometric detection of fluoride ions.
Zhang, Weidong; Li, Guoping; Xu, Letian; Zhuo, Yue; Wan, Wenming; Yan, Ni; He, Gang; Chemical science 9 (2018) 4444–4450; doi:10.1039/c8sc00688a

data_1549236
_publ_section_title
;
 9,10-Azaboraphenanthrene-containing small molecules and conjugated
 polymers: synthesis and their application in chemodosimeters for the
 ratiometric detection of fluoride ions.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              4444
_journal_page_last               4450
_journal_paper_doi               10.1039/c8sc00688a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C27 H22 B Br2 N'
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
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_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.57
_cell_volume                     1155.54(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
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_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_min         2.111
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.522
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             532
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_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.8896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0664
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_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4449
_reflns_number_total             4728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00688a2.cif
_cod_data_source_block           liguoping20170512_1_0m
_cod_depositor_comments          'Adding full bibliography for 1549236.cif.'
_cod_database_code               1549236
_shelx_shelxl_version_number     2014/7
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