The role of H-bonds in the solid state organization of [1]benzothieno[3,2-b][1]benzothiophene (BTBT) structures: bis(hydroxy-hexyl)-BTBT, as a functional derivative offering efficient air stable organic field effect transistors (OFETs)
Gilles H. Roche; Yu-Tang Tsai; Simon Clevers; Damien Thuau; Frederic Castet; Yves H. Geerts; Joel J. E. Moreau; Guillaume Wantz; Olivier J. Dautel; Journal of Materials Chemistry C 4 (2016) 6742–6749; doi:10.1039/C6TC01814A

data_7234892
_publ_section_title
;
 The role of H-bonds in the solid state organization of
 [1]benzothieno[3,2-b][1]benzothiophene (BTBT) structures:
 bis(hydroxy-hexyl)-BTBT, as a functional derivative offering efficient
 air stable organic field effect transistors (OFETs)
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6742
_journal_page_last               6749
_journal_paper_doi               10.1039/C6TC01814A
_journal_volume                  4
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_formula_moiety         'C26 H32 O2 S2'
_chemical_formula_sum            'C26 H32 O2 S2'
_chemical_formula_weight         440.67
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.829(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4460(3)
_cell_length_b                   5.58942(19)
_cell_length_c                   50.2534(15)
_cell_measurement_reflns_used    7683
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.8350
_cell_measurement_theta_min      2.4330
_cell_volume                     2369.48(14)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device       'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            20985
_diffrn_reflns_theta_full        25.119
_diffrn_reflns_theta_max         27.910
_diffrn_reflns_theta_min         1.623
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.0049566
_refine_ls_shift/su_mean         0.0001830
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 -0.491 -9.23 -5.22 -4.37 -3.11 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0303
_refine_ls_wR_factor_gt          0.0272
_refine_ls_wR_factor_ref         0.0272
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              65
_reflns_limit_l_min              0
_reflns_number_gt                2345
_reflns_number_total             2631
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-6742.cif
_cod_data_source_block           2
_cod_original_cell_volume        2369.48(7)
_cod_original_sg_symbol_H-M      'I 1 2/a 1 '
_cod_database_code               7234892