Complexation between Pillar[5]arenes and a Secondary Ammonium Salt.
Han, Chengyou; Yu, Guocan; Zheng, Bo; Huang, Feihe; Organic letters 14 (2012) 1712–1715; doi:10.1021/ol300284c

data_1507567
_publ_section_title
;
 Complexation between Pillar[5]arenes and a Secondary Ammonium Salt.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1712
_journal_page_last               1715
_journal_paper_doi               10.1021/ol300284c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C45 H50 O10, C10 H24 N, F6 P'
_chemical_formula_sum            'C55 H74 F6 N O10 P'
_chemical_formula_weight         1054.12
_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                 96.788(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8363(3)
_cell_length_b                   19.8364(5)
_cell_length_c                   21.0723(6)
_cell_measurement_reflns_used    5550
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.2982
_cell_measurement_theta_min      2.8380
_cell_volume                     5327.9(2)
_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      140(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22551
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.9508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         9739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0697P)^2^+6.6159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                7109
_reflns_number_total             9739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol300284c_si_002.cif
_cod_data_source_block           111118_hcy_p5
_cod_original_cell_volume        5328.0(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1507567