Preparation and Structure of a Tubular Addition Polymer: A True Synthetic Nanotube
Te-Jung Hsu; Frank W. Fowler; Joseph W. Lauher; Journal of the American Chemical Society 134 (2012) 142–145; doi:10.1021/ja209792f

data_4117252
_publ_contact_author_address
;Joseph W. Lauher
Department of Chemistry
State University of New York
Stony Brook, NY 11720
;
_publ_contact_author_email       joseph.lauher@stonybrook.edu
_publ_contact_author_name        'Joseph W. Lauher'
_publ_contact_author_phone       631-632-7925
_publ_section_title
;
 Preparation and Structure of a Tubular Addition Polymer: A True Synthetic
 Nanotube
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              142
_journal_page_last               145
_journal_paper_doi               10.1021/ja209792f
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C36 H24 O4'
_chemical_formula_sum            'C36 H24 O4'
_chemical_formula_weight         520.55
_chemical_name_common            polymer
_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_date
; 
'Thu Jun 11 09:34:52 2009' 
;
_audit_creation_method
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET) 
(compiled Feb 27 2009,15:38:38) 
;
_cell_angle_alpha                84.99(7)
_cell_angle_beta                 88.02(8)
_cell_angle_gamma                80.37(7)
_cell_formula_units_Z            1
_cell_length_a                   4.889(5)
_cell_length_b                   9.035(9)
_cell_length_c                   15.995(10)
_cell_measurement_reflns_used    392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.4513
_cell_measurement_theta_min      4.8788
_cell_volume                     693.8(11)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET) 
(compiled Feb 27 2009,15:38:38) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET) 
(compiled Feb 27 2009,15:38:38) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET) 
(compiled Feb 27 2009,15:38:38) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4962
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector:Atlas(Gemini Cu)'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3330
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            432
_diffrn_reflns_theta_full        19.45
_diffrn_reflns_theta_max         19.0
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Thu Jun 11 09:34:52 2009' 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       needle
_exptl_crystal_F_000             272
_exptl_crystal_size_max          1.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.050
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.2438
_refine_ls_R_factor_gt           0.1008
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1182P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2726
_reflns_number_gt                474
_reflns_number_total             1116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209792f_si_004.cif
_cod_data_source_block           triclinic_polymer
_cod_original_cell_volume        693.7(11)
_cod_database_code               4117252