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_7106944
_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            'C55 H76 O13'
_chemical_formula_weight         945.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.837(5)
_cell_angle_beta                 90.985(5)
_cell_angle_gamma                105.028(6)
_cell_formula_units_Z            2
_cell_length_a                   12.290(5)
_cell_length_b                   14.968(6)
_cell_length_c                   21.902(8)
_cell_measurement_reflns_used    2547
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.84
_cell_measurement_theta_min      2.31
_cell_volume                     3890(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20358
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_correction_T_min  0.9832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    0.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.851
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         13554
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.935
_refine_ls_R_factor_all          0.3605
_refine_ls_R_factor_gt           0.2543
_refine_ls_shift/su_max          2.938
_refine_ls_shift/su_mean         0.057
_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          0.5858
_refine_ls_wR_factor_ref         0.6369
_reflns_number_gt                4740
_reflns_number_total             13554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14829j.txt
_cod_data_source_block           101124c_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106944