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_4510296
_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         'C20 H12 F2 S2'
_chemical_formula_sum            'C20 H12 F2 S2'
_chemical_formula_weight         354.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(3)
_cell_angle_beta                 94.256(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   5.79080(10)
_cell_length_b                   7.2544(2)
_cell_length_c                   35.8193(9)
_cell_measurement_temperature    100(2)
_cell_volume                     1500.58(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_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     0.69412
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            11465
_diffrn_reflns_theta_full        31.52
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0611
_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^)+(0.1049P)^2^+2.3921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                3528
_reflns_number_total             4135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401876a_si_003.cif
_cod_data_source_block           prim
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4510296