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_7224911
_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'
_chemical_formula_weight         415.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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-2014/6
_audit_update_record
;
2015-08-08 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                66.9200(10)
_cell_angle_beta                 72.4350(10)
_cell_angle_gamma                65.0510(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2219(4)
_cell_length_b                   10.7838(4)
_cell_length_c                   11.7729(4)
_cell_measurement_temperature    200(2)
_cell_volume                     1067.88(7)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19180
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_min         2.188
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.257
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0559P)^2^+0.2532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4393
_reflns_number_total             5327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra03854a2.cif
_cod_data_source_block           ea316
_cod_database_code               7224911
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2014/6
_shelx_res_checksum              46492