Proton Transfer in Host-Guest Complexation between a Difunctional Pillar[5]arene and Alkyldiamines.
Yu, Guocan; Hua, Bin; Han, Chengyou; Organic letters 16 (2014) 2486–2489; doi:10.1021/ol500857w

data_1514349
_publ_section_title
;
 Proton Transfer in Host-Guest Complexation between a Difunctional
 Pillar[5]arene and Alkyldiamines.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2486
_journal_page_last               2489
_journal_paper_doi               10.1021/ol500857w
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C47 H48 O14, C5 H16 N2, 2(C H4 O)'
_chemical_formula_sum            'C54 H72 N2 O16'
_chemical_formula_weight         1005.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.030(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3564(17)
_cell_length_b                   12.7264(8)
_cell_length_c                   20.9919(13)
_cell_measurement_reflns_used    1995
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.5338
_cell_measurement_theta_min      3.0538
_cell_volume                     5171.2(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20046
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.569
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9454
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.2141
_refine_ls_R_factor_gt           0.1334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3574
_refine_ls_wR_factor_ref         0.4278
_reflns_number_gt                4591
_reflns_number_total             9454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol500857w_si_003.cif
_cod_data_source_block           121109_hcy_p5_5n
_cod_depositor_comments
'Adding full bibliography for 1514348--1514349.cif.'
_cod_original_cell_volume        5171.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1514349