Molecularly Smooth Single-Crystalline Films of Thiophene–Phenylene Co-Oligomers Grown at the Gas–Liquid Interface
Postnikov, Valery A.; Odarchenko, Yaroslav I.; Iovlev, Alexander V.; Bruevich, Vladimir V.; Pereverzev, Alexander Yu.; Kudryashova, Ludmila G.; Sobornov, Vladimir V.; Vidal, Loïc; Chernyshov, Dmitry; Luponosov, Yuriy N.; Borshchev, Oleg V.; Surin, Nikolay M.; Ponomarenko, Sergei A.; Ivanov, Dimitri A.; Paraschuk, Dmitry Yu.; Crystal Growth & Design 14 (2014) 1726–; doi:10.1021/cg401876a

data_4510295
_publ_section_title
;
 Molecularly Smooth Single-Crystalline Films of Thiophene--Phenylene
 Co-Oligomers Grown at the Gas--Liquid Interface
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1726
_journal_paper_doi               10.1021/cg401876a
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C26 H30 S2 Si2'
_chemical_formula_sum            'C26 H30 S2 Si2'
_chemical_formula_weight         462.80
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 90.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.246(2)
_cell_length_b                   12.250(3)
_cell_length_c                   34.687(7)
_cell_measurement_reflns_used    6895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.33
_cell_volume                     5203.3(19)
_computing_cell_refinement
'Crysalis v. 171.36.20 (Agilent Technology, 2012)'
_computing_data_collection       'Pylatus control software (SNBL, 2012)'
_computing_data_reduction
'Crysalis v. 171.36.20 (Agilent Technology, 2012)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '172 \mm'
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_device_type  PILATUS2M
_diffrn_measurement_method       \f-scan
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         'Beamline BM1A, SNBL, ESRF, Grenoble, France'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69411
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            6895
_diffrn_reflns_theta_full        22.90
_diffrn_reflns_theta_max         23.55
_diffrn_reflns_theta_min         2.33
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         5193
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1090P)^2^+2.9629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                4077
_reflns_number_total             5193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401876a_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        5203.3(18)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4510295