Tautomerization of 2,6-lutidines in the presence of B(C6F5)3 using catecholborane as a precatalyst.
Zheng, Junhao; Fan, Xiaoting; Zhou, Benyu; Li, Zhen Hua; Wang, Huadong; Chemical communications (Cambridge, England) 52 (2016) 4655–4658; doi:10.1039/c6cc00347h

data_7118850
_publ_section_title
;
 Tautomerization of 2,6-lutidines in the presence of B(C6F5)3 using
 catecholborane as a precatalyst.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4655
_journal_page_last               4658
_journal_paper_doi               10.1039/c6cc00347h
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C25 H9 B F15 N'
_chemical_formula_weight         619.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-01-05 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'Bruker SMART'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
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_diffrn_measurement_method       'phi and omega scans'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9318
_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_reflns_theta_min         1.667
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0671P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2808
_reflns_number_total             4527
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           a50831a
_cod_depositor_comments
'Adding full bibliography for 7118849--7118850.cif.'
_cod_database_code               7118850
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