"Texas-Sized" Molecular Boxes: Building Blocks for the Construction of Anion-Induced Supramolecular Species via Self-Assembly
Han-Yuan Gong; Brett M. Rambo; Vincent M. Lynch; Karin M. Keller; Jonathan L. Sessler; Journal of the American Chemical Society 135 (2013) 6330–6337; doi:10.1021/ja401893w

data_4119647
_publ_contact_author_address
;
Department of Chemistry & Biochemistry, 
1 University Station A5300,
University of Texas at Austin, Austin, Texas, 78712-0165, USA;
College of Chemistry, Beijing Normal University, Beijing, 100875 (P. R. China); 
Department of Chemistry, Yonsei University, Seoul, 120-749, Korea;
;
_publ_contact_author_email
;
hyg2070@iccas.ac.cn; sessler@mail.utexas.edu
;
_publ_contact_author_name
;
Han-Yuan Gong and Jonathan L. Sessler
;
_publ_section_title
;
 "Texas-Sized" Molecular Boxes: Building Blocks for the Construction of
 Anion-Induced Supramolecular Species via Self-Assembly
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6330
_journal_page_last               6337
_journal_paper_doi               10.1021/ja401893w
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C50 H62 F24 N14 O4 P4'
_chemical_formula_weight         1503.02
_chemical_name_common
;
cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene)
_ 4 PF6_ 4 CH3CN
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.11(3)
_cell_angle_beta                 77.01(3)
_cell_angle_gamma                84.97(3)
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_cell_length_a                   10.014(2)
_cell_length_b                   13.054(3)
_cell_length_c                   13.797(3)
_cell_measurement_reflns_used    5692
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      11.34
_cell_measurement_theta_min      1.64
_cell_volume                     1619.0(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11411
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9045
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       Prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0090(11)
_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   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5692
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0645
_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^)+(0.0500P)^2^+7.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.2221
_reflns_number_gt                3427
_reflns_number_total             5692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja401893w_si_001.cif
_cod_data_source_block           macrocycle1a
_cod_original_cell_volume        1619.1(6)
_cod_database_code               4119647