Hexathioalkyl sumanenes: An electron-donating buckybowl as a building block for supramolecular materials
Shoji, Yoshiaki; Kajitani, Takashi; Ishiwari, Fumitaka; Ding, Qiang; Sato, Hiroyasu; Anetai, Hayato; Akutagawa, Tomoyuki; Sakurai, Hidehiro; Fukushima, Takanori; Chem. Sci.  (2017) –; doi:10.1039/C7SC03860G

data_1547730
_publ_section_title
;
 Hexathioalkyl sumanenes: An electron-donating buckybowl as a building
 block for supramolecular materials
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC03860G
_journal_year                    2017
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C27 H24 S6'
_chemical_formula_sum            'C27 H24 S6'
_chemical_formula_weight         540.88
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-09-04 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            18
_cell_length_a                   39.0759(5)
_cell_length_b                   39.0759(5)
_cell_length_c                   7.99482(13)
_cell_measurement_reflns_used    26373
_cell_measurement_temperature    93
_cell_measurement_theta_max      74.82
_cell_measurement_theta_min      3.81
_cell_volume                     10572.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 5.0rc6'
_computing_publication_material  'CrystalStructure 5.0rc6 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            58781
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         75.376
_diffrn_reflns_theta_min         3.919
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.491
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5076.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 and hexane'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.46
_refine_ls_abs_structure_details
;
 Flack x determined using 7389 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1812
_refine_ls_number_reflns         25042
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1782P)^2^+1.8672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2465
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                21402
_reflns_number_total             25042
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7sc03860g2.cif
_cod_data_source_block           xcalibur
_cod_database_code               1547730
_shelx_res_checksum              18597