Eliminating disorder in a self-assembled calixarene nanotube
Kennedy, Stuart; Cholewa, Piotr; McIntosh, Ruaraidh D.; Dalgarno, Scott J.; CrystEngComm 15 (2013) 1520–; doi:10.1039/c2ce26536b

data_7209088
_publ_section_title
;
 Eliminating disorder in a self-assembled calixarene nanotube
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1520
_journal_paper_doi               10.1039/c2ce26536b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C58 H58 N4 O13'
_chemical_formula_weight         1019.08
_chemical_name_common            DiOPrTetraAcidPy
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   46.332(2)
_cell_length_b                   46.332(2)
_cell_length_c                   12.6066(6)
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.44
_cell_volume                     23436.4(18)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61042
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9684
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.739
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11568
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.783
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0977
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2749
_refine_ls_wR_factor_ref         0.2901
_reflns_number_gt                7020
_reflns_number_total             11568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26536b.txt
_cod_data_source_block           GK21
_cod_original_cell_volume        23436.1(19)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7209088