Nitrogen-boron coordination versus OHN hydrogen bonding in pyridoxaboroles - aza analogues of benzoxaboroles.
Steciuk, I.; Durka, K.; Gontarczyk, K.; Dąbrowski, M; Luliński, S; Woźniak, K; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16534–16546; doi:10.1039/c5dt02402a

data_7036369
_publ_section_title
;
 Nitrogen-boron coordination versus OHN hydrogen bonding in
 pyridoxaboroles - aza analogues of benzoxaboroles.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16534
_journal_page_last               16546
_journal_paper_doi               10.1039/c5dt02402a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C13 H11 B F N O3'
_chemical_formula_sum            'C13 H11 B F N O3'
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_chemical_melting_point          168
_chemical_name_systematic
2-Fluoropyridino[4,3-c]-1,3-dihydro-1-hydroxy-3-(2?-methoxyphenyl)[2,1]oxaborole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
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2015-06-11 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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_diffrn_reflns_theta_max         76.675
_diffrn_reflns_theta_min         4.340
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0579P)^2^+0.4070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2282
_reflns_number_total             2568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02402a2.cif
_cod_data_source_block           6b
_cod_depositor_comments
'Adding full bibliography for 7036368--7036369.cif.'
_cod_database_code               7036369
_shelxl_version_number           2013-4
_shelx_res_checksum              35891