Selective removal of isoquinoline and quinoline from simulated fuel using 1,1'-binaphthyl-2,2'-diol (BINOL): Crystal structure and evaluation of the adduct electronic properties
Ogunlaja, Adeniyi Sunday; Hosten, Eric; Betz, Richard; Tshentu, Zenixole; RSC Adv.  (2016) –; doi:10.1039/C6RA03854A

data_7224912
_publ_section_title
;
 Selective removal of isoquinoline and quinoline from simulated fuel using
 1,1'-binaphthyl-2,2'-diol (BINOL): Crystal structure and evaluation of
 the adduct electronic properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA03854A
_journal_year                    2016
_chemical_formula_sum            'C29 H21 N O2'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-29 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
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_cell_angle_gamma                114.677(2)
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_cell_length_b                   10.7064(5)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28615
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
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_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_min         1.858
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.538
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_refine_diff_density_max         0.336
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_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5246
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_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0464
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              96476