endo-Functionalized molecular tubes: selective encapsulation of neutral molecules in non-polar media.
Huang, Guobao; Valkonen, Arto; Rissanen, Kari; Jiang, Wei; Chemical communications (Cambridge, England) 52 (2016) 9078–9081; doi:10.1039/c6cc00349d

data_7118763
_publ_section_title
;
 endo-Functionalized molecular tubes: selective encapsulation of neutral
 molecules in non-polar media.
;
_journal_issue                   58
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9078
_journal_page_last               9081
_journal_paper_doi               10.1039/c6cc00349d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C68 H72 N4 O8 S2, 3(C H Cl3), 2(C2 H3 N)'
_chemical_formula_sum            'C75 H81 Cl9 N6 O8 S2'
_chemical_formula_weight         1577.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-01-13 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                89.173(2)
_cell_angle_beta                 85.674(2)
_cell_angle_gamma                65.484(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1788(4)
_cell_length_b                   13.6793(5)
_cell_length_c                   24.8910(6)
_cell_measurement_reflns_used    28129
_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      3.5250
_cell_volume                     3761.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    SHELXL-2013
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-2014 (Burla, et al, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58494
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_min         3.552
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.060
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       plate
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         13112
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+2.8194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11014
_reflns_number_total             13112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00349d2.cif
_cod_data_source_block           1b_anti
_cod_depositor_comments          'Adding full bibliography for 7118763.cif.'
_cod_database_code               7118763
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.854
_shelxl_version_number           2013-4
_shelx_res_checksum              53076
_shelx_hkl_checksum              68085