Novel Neutral Guest Recognition and Interpenetrated Complex Formation from Pillar[5]arenes
Chunju Li; Songhui Chen; Jian Li; Kang Han; Min Xu; Bingjie Hu; Yihua Yu; Xueshun Jia; Chem.Commun. 47 (2011) 11294–; doi:10.1039/c1cc14829j

data_7106943
_publ_section_title
;
 Novel Neutral Guest Recognition and Interpenetrated Complex Formation
 from Pillar[5]arenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              11294
_journal_paper_doi               10.1039/c1cc14829j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C65 H84 N4 O10'
_chemical_formula_weight         1081.36
_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                 100.064(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.215(2)
_cell_length_b                   22.647(4)
_cell_length_c                   20.966(4)
_cell_measurement_reflns_used    2480
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.29
_cell_measurement_theta_min      2.46
_cell_volume                     6178.2(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31752
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         10924
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          3.498
_refine_ls_shift/su_mean         0.208
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1323P)^2^+1.1657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2895
_reflns_number_gt                4871
_reflns_number_total             10924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14829j.txt
_cod_data_source_block           110516a_0m
_cod_original_cell_volume        6178(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7106943