A Supramolecular Triarm Star Polymer from a Homotritopic Tris(Crown Ether) Host and a Complementary Monotopic Paraquat-Terminated Polystyrene Guest by a Supramolecular Coupling Method
Feihe Huang; Devdatt S. Nagvekar; Carla Slebodnick; Harry W. Gibson; Journal of the American Chemical Society 127 (2005) 484–485; doi:10.1021/ja0438516

data_4111384
_publ_contact_author_address
;
 Department of Chemistry
 Virginia Polytechnic Institute and State University
 Blacksburg, VA, USA, 24061
;
_publ_contact_author_email       hwgibson@vt.edu
_publ_contact_author_fax         540-231-8517
_publ_contact_author_name        'Harry W. Gibson'
_publ_contact_author_phone       540-231-5902
_publ_section_title
;
 A Supramolecular Triarm Star Polymer from a Homotritopic Tris(Crown
 Ether) Host and a Complementary Monotopic Paraquat-Terminated Polystyrene
 Guest by a Supramolecular Coupling Method
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              484
_journal_page_last               485
_journal_paper_doi               10.1021/ja0438516
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C28 H40 O10, C29 H39 N3 O1, 2(F6 P1)'
_chemical_formula_sum            'C57 H79 F12 N3 O11 P2'
_chemical_formula_weight         1272.17
_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                93.629(12)
_cell_angle_beta                 93.227(11)
_cell_angle_gamma                104.668(12)
_cell_formula_units_Z            2
_cell_length_a                   9.9809(12)
_cell_length_b                   14.584(2)
_cell_length_c                   25.324(4)
_cell_measurement_reflns_used    3409
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      1.75
_cell_volume                     3548.9(9)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_publication_material
;
 1.  Sheldrick, G. M.  SHELXTL NT ver. 6.12;  Bruker Analytical 
     X-ray Systems, Inc.:  Madison, WI, 2001.
 2.  Spek, A. L.  PLATON, A Multipurpose Crystallographic Tool,
     Utrecht University, Utrecht, The Netherlands.? J.Appl.Cryst.,
     2003, 36, 7-13.
;
_computing_structure_refinement
;
 1.  Sheldrick, G. M.  SHELXTL NT ver. 6.12;  Bruker Analytical 
     X-ray Systems, Inc.:  Madison, WI, 2001.
 2.  van der Sluis, P.; Spek, A. L.  Acta Crystollgr., Sect. A: 
     Found. Crystallogr. 1990, 46, 194-201.
 3.  Spek, A. L.  PLATON, A Multipurpose Crystallographic Tool,
     Utrecht University, Utrecht, The Netherlands.? J.Appl.Cryst.,
     2003, 36, 7-13.
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_type            'Oxford Diffraction Sapphire 2 CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17466
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       needle
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         12558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.1054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1971P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2828
_refine_ls_wR_factor_ref         0.3244
_reflns_number_gt                6575
_reflns_number_total             12558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0438516si20041122_053201.cif
_cod_data_source_block           cs575
_cod_original_cell_volume        3548.9(8)
_cod_database_code               4111384