‘Honeycomb’ nanotube assembly based on thiacalix[4]arene derivatives by weak interactions
Wang, Wei; Yang, Weiping; Guo, Rong; Gong, Shuling; CrystEngComm 17 (2015) 7663–; doi:10.1039/C5CE01088H

data_7221932
_publ_section_title
;
 &#x2018;Honeycomb&#x2019; nanotube assembly based on thiacalix[4]arene
 derivatives by weak interactions
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7663
_journal_paper_doi               10.1039/C5CE01088H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '6 (C32 H26 N2 O4 S4).10 (C H Cl3)'
_chemical_formula_sum            'C202 H166 Cl30 N12 O24 S24'
_chemical_formula_weight         4978.40
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-08-27 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
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_cell_length_b                   23.994(6)
_cell_length_c                   11.648(5)
_cell_measurement_reflns_used    2962
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.11
_cell_measurement_theta_min      2.44
_cell_volume                     5807(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_laue_measured_fraction_full 0.980
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23834
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         1.697
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_correction_T_min  0.9628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick,2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
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_refine_diff_density_max         1.199
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3427
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.528
_refine_ls_R_factor_all          0.2083
_refine_ls_R_factor_gt           0.1262
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3612
_refine_ls_wR_factor_ref         0.4332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1552
_reflns_number_total             3427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01088h2.cif
_cod_data_source_block           12.CHCl3
_cod_depositor_comments
'Adding full bibliography for 7221927--7221932.cif.'
_cod_original_cell_volume        5807(4)
_cod_database_code               7221932
_shelxl_version_number           2013-2
_shelx_res_checksum              94556