A cyclic octithiophene containing beta,beta'-linkages
Kengo Asai; Aiko Fukazawa; Shigehiro Yamaguchi; Chem.Commun. 51 (2015) 6096–; doi:10.1039/C5cc00570A

data_7116878
_publ_section_title
;
 A cyclic octithiophene containing beta,beta'-linkages
;
_journal_name_full               Chem.Commun.
_journal_page_first              6096
_journal_paper_doi               10.1039/C5cc00570A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C56 H72 S8 Si4'
_chemical_formula_sum            'C56 H72 S8 Si4'
_chemical_formula_weight         1113.97
_chemical_name_common            cyclic8T
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.408(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.196(17)
_cell_length_b                   6.377(2)
_cell_length_c                   24.5113(10)
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      1.7
_cell_volume                     6099(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29857
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.681
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             2368
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1-methylnaphthalene'
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0617
_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^)+(0.1392P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.2189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5057
_reflns_number_total             6967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc00570a2.cif
_cod_data_source_block           dim2
_cod_database_code               7116878
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2013-4
_shelx_res_checksum              21517