Silicon Spiro Double Helicene-like Compounds Based on Dithieno[2,3-b:3',2'-d]thiophene: Syntheses and Crystal Structures.
Li, Chunli; Wu, Longlong; Xu, Wan; Song, Jinsheng; Shi, Jianwu; Yu, Panpan; Kan, Yuhe; Wang, Hua; The Journal of organic chemistry 80 (2015) 11156–11161; doi:10.1021/acs.joc.5b01910

data_4031715
_publ_section_title
;
 Silicon Spiro Double Helicene-like Compounds Based on
 Dithieno[2,3-b:3',2'-d]thiophene: Syntheses and Crystal Structures.
;
_journal_issue                   21
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11156
_journal_page_last               11161
_journal_paper_doi               10.1021/acs.joc.5b01910
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C22 H22 S7 Si2'
_chemical_formula_weight         564.99
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.438(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.846(5)
_cell_length_b                   10.521(4)
_cell_length_c                   20.355(7)
_cell_measurement_temperature    296(2)
_cell_volume                     2675.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16076
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.181
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1369
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+0.5929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                4951
_reflns_number_total             6345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5b01910_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Adding full bibliography for 4031713--4031715.cif.

2020-10-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C H S Si'
_cod_original_formula_units_Z    37
_cod_original_formula_weight     73.17
_cod_database_code               4031715