All-Thiophene-Based Double Helix: Synthesis, Crystal Structure, Chiroptical Property and Arylation.
Li, Bingbing; Zhang, Sheng; Li, Lu; Ma, Zhiying; Li, Chunli; Xu, Li; Wang, Hua; ACS omega 3 (2018) 16014–16020; doi:10.1021/acsomega.8b02492

data_4516103
_publ_section_title
;
 All-Thiophene-Based Double Helix: Synthesis, Crystal Structure,
 Chiroptical Property and Arylation.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              16014
_journal_page_last               16020
_journal_paper_doi               10.1021/acsomega.8b02492
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C46 H46 Cl6 S8 Si4'
_chemical_formula_weight         1180.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.373(2)
_cell_angle_beta                 105.652(2)
_cell_angle_gamma                101.258(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9267(15)
_cell_length_b                   15.095(2)
_cell_length_c                   17.872(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2798.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14179
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.8869
_exptl_absorpt_correction_T_min  0.7963
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.899
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9774
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+12.0094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                7557
_reflns_number_total             9774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao8b02492_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2798.7(6)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4516103