Inclusion compounds of binaphthol with picolines: structures, selectivity and kinetics of desolvation
Nassimbeni, Luigi R.; Su, Hong; Acta Crystallographica Section B 57 (2001) 394–398; doi:10.1107/S010876810002108X

data_2103634
_publ_section_title
;
 Inclusion compounds of binaphthol with picolines: structures,
 selectivity and kinetics of desolvation
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              394
_journal_page_last               398
_journal_paper_doi               10.1107/S010876810002108X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C32 H28 N2 O2'
_chemical_formula_weight         472.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 103.448(2)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   12.1180(10)
_cell_length_b                   13.2614(10)
_cell_length_c                   16.5810(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2591.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .909
_diffrn_measured_fraction_theta_max .909
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0342
_diffrn_reflns_av_sigmaI/netI    .0416
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13104
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    .076
_exptl_absorpt_correction_T_max  .9704
_exptl_absorpt_correction_T_min  .9704
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .175
_refine_diff_density_min         -.152
_refine_ls_extinction_coef       .0100(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4826
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          .0710
_refine_ls_R_factor_gt           .0410
_refine_ls_shift/su_max          .023
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.4284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1055
_reflns_number_gt                3380
_reflns_number_total             4826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            an0579.cif
_cod_data_source_block           BNP3P
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2103634