Modulation of nanotube packing through the controlled self-assembly of tris-p-carboxylatocalix[4]arenes.
Kennedy, Stuart; Dalgarno, Scott J; Chemical communications (Cambridge, England) 34 (2009) 5275–5277; doi:10.1039/b909456c

data_7104700
_publ_section_title
;
 Modulation of nanotube packing through the controlled self-assembly of
 tris-p-carboxylatocalix[4]arenes.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5275
_journal_page_last               5277
_journal_paper_doi               10.1039/b909456c
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety
'C35 H32 O10, 0.5(C11 H11 N), 0.5(C6 H6), 1.5(C5 H5 N)'
_chemical_formula_sum            'C51 H48 N2 O10'
_chemical_formula_weight         848.91
_chemical_name_common            'DiOEt C4 Tri Acid Py'
_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                90.829(12)
_cell_angle_beta                 95.031(10)
_cell_angle_gamma                99.029(10)
_cell_formula_units_Z            2
_cell_length_a                   11.517(4)
_cell_length_b                   12.125(4)
_cell_length_c                   15.363(5)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.39
_cell_measurement_theta_min      2.59
_cell_volume                     2109.7(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Nonius X8 Apex 2'
_diffrn_measurement_method       '\f & \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  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15713
_diffrn_reflns_theta_full        20.69
_diffrn_reflns_theta_max         20.69
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0727
_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^)+(0.1200P)^2^+3.7101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2306
_reflns_number_gt                2580
_reflns_number_total             4253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909456c.txt
_cod_data_source_block           9Py
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104700