3',4''-Didecyl-2,2':5',2'':5'',2'''-quaterthiophene
Wang, Shanger; Brisse, François; Bélanger-Gariépy, Francine; Donat-Bouillud, Anne; Leclerc, Mario; Acta Crystallographica Section C 54 (1998) 553–555; doi:10.1107/S0108270197016302

data_2007169
_publ_section_title
;
 3',4''-Didecyl-2,2':5',2'':5'',2'''-quaterthiophene
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              553
_journal_page_last               555
_journal_paper_doi               10.1107/S0108270197016302
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C36 H50 S4'
_chemical_formula_sum            'C36 H50 S4'
_chemical_formula_weight         611.00
_chemical_name_systematic
;
3',4"-Didecyl-2,2';5',2";5",2"'-quaterthiophene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'SHELXL96 (Sheldrick, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.149(11)
_cell_length_b                   5.4710(10)
_cell_length_c                   18.673(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     3481.8(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRC-2, NRC-2A (Ahmed et al., 1973)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in NRCVAX'
_computing_publication_material  'NRCVAX and SHELXL96'
_computing_structure_refinement
'NRCVAX (Gabe et al., 1989) and SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus xray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12272
_diffrn_reflns_theta_max         69.79
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        'no decay, variation 1.1'
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.66
_exptl_absorpt_correction_T_max  .74
_exptl_absorpt_correction_T_min  .42
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSORP; Gabe et al., 1989)'
_exptl_crystal_colour            'translucent light-red'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      1.16
_exptl_crystal_density_method    flotation_in_aqueous_ZnCl~2~
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.282
_refine_ls_extinction_coef       0.00042(8)
_refine_ls_extinction_method     'SHELXL96 (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_all   0.963
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3308
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0861P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1404
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                2406
_reflns_number_total             3308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1393.cif
_cod_data_source_block           global
_cod_original_cell_volume        3481.8(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007169