Large diameter non-covalent nanotubes based on the self-assembly of para-carboxylatocalix[4]arene
Dalgarno, Scott J.; Warren, John E.; Antesberger, Jochen; Glass, Timothy E.; Atwood, Jerry L.; New Journal of Chemistry 31 (2007) 1891–1894; doi:10.1039/B712800B

data_7053725
_publ_section_title
;
 Large diameter non-covalent nanotubes based on the self-assembly of
 para-carboxylatocalix[4]arene
;
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1891
_journal_page_last               1894
_journal_paper_doi               10.1039/B712800B
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C18.5 H14.5 N0.5 O12'
_chemical_formula_weight         435.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_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            24
_cell_length_a                   28.9049(14)
_cell_length_b                   28.9049(14)
_cell_length_c                   21.444(2)
_cell_measurement_temperature    296(2)
_cell_volume                     15516.0(18)
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'SAINT v7.34a (Bruker, 2004)'
_computing_molecular_graphics
;
'Ortep-3 for Windows (Farrugia, 1997), XSeed (Barbour, 2001)'
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'APEXII CCD camera on D8 diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67100
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            82857
_diffrn_reflns_theta_full        17.76
_diffrn_reflns_theta_max         17.76
_diffrn_reflns_theta_min         1.54
_diffrn_source                   synchrotron
_diffrn_source_type              'Station 9.8, SRS, Daresbury'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 (Bruker-Nonius, 2004)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             5400
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   5.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      5.893
_refine_ls_R_factor_all          0.2663
_refine_ls_R_factor_gt           0.2609
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.016
_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          0.6108
_refine_ls_wR_factor_ref         0.6184
_reflns_number_gt                1968
_reflns_number_total             2123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712800bsup1.cif
_cod_data_source_block           CO2Dis
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        15516.3(19)
_cod_original_sg_symbol_H-M      P6/mcc
_cod_original_formula_sum        'C18.50 H14.50 N0.50 O12'
_cod_database_code               7053725