Synthesis of novel cage molecules bicapped with tris(2-thienyl)methanes
Kurata, Hiroyuki; Nakaminami, Hiromichi; Matsumoto, Kouzou; Kawase, Takeshi; Oda, Masaji; Chemical Communications  (2001) 529–; doi:10.1039/b009811f

data_7114899
_publ_section_title
;
 Synthesis of novel cage molecules bicapped with tris(2-thienyl)methanes
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              529
_journal_paper_doi               10.1039/b009811f
_journal_year                    2001
_chemical_formula_sum            'C37 H24 S6'
_chemical_formula_weight         660.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.75(1)
_cell_angle_beta                 106.40(2)
_cell_angle_gamma                88.74(2)
_cell_formula_units_Z            2
_cell_length_a                   10.596(3)
_cell_length_b                   15.960(2)
_cell_length_c                   9.860(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      10.1
_cell_volume                     1597.7(5)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measured_fraction_theta_full 1.2099
_diffrn_measured_fraction_theta_max 1.2099
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8871
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        0.75
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.96
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8867
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.02500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                3859
_reflns_number_total             8867
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b009811f.txt
_cod_data_source_block           nakaminami
_cod_original_cell_volume        1597.8(5)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C37 H24 S6 '
_cod_database_code               7114899