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_2103635
_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           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 90.0000(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            8
_cell_length_a                   18.119(3)
_cell_length_b                   10.812(2)
_cell_length_c                   25.665(5)
_cell_measurement_temperature    173(2)
_cell_volume                     5027.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .894
_diffrn_measured_fraction_theta_max .894
_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  .0531
_diffrn_reflns_av_sigmaI/netI    .0521
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17012
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    .078
_exptl_absorpt_correction_T_max  .9923
_exptl_absorpt_correction_T_min  .9621
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .10
_refine_diff_density_max         .170
_refine_diff_density_min         -.166
_refine_ls_extinction_coef       .0027(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          .0860
_refine_ls_R_factor_gt           .0430
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.5718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1122
_reflns_number_gt                2669
_reflns_number_total             4135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            an0579.cif
_cod_data_source_block           BNP4P
_cod_original_cell_volume        5027.8(2)
_cod_database_code               2103635