Diethyl 3,4-dimethylthieno[2,3-<i>b</i>]thiophene-2,5-dicarboxylate
Akkurt, Mehmet; Kennedy, Alan R.; Younes, Sabry H. H.; Mohamed, Shaaban K.; Miller, Gary J.; Acta Crystallographica Section E 68 (2012) o3332–o3333; doi:10.1107/S160053681204593X

data_2237049
_publ_section_title
;
 Diethyl 3,4-dimethylthieno[2,3-<i>b</i>]thiophene-2,5-dicarboxylate
;
_journal_coeditor_code           TK5168
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3332
_journal_page_last               o3333
_journal_paper_doi               10.1107/S160053681204593X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H16 O4 S2'
_chemical_formula_moiety         'C14 H16 O4 S2'
_chemical_formula_sum            'C14 H16 O4 S2'
_chemical_formula_weight         312.39
_chemical_name_systematic
;
Diethyl 3,4-dimethylthieno[2,3-<i>b</i>]thiophene-2,5-dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.770(3)
_cell_angle_beta                 99.545(3)
_cell_angle_gamma                107.779(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3497(3)
_cell_length_b                   8.4720(4)
_cell_length_c                   12.8629(5)
_cell_measurement_reflns_used    2806
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.3933
_cell_measurement_theta_min      3.2123
_cell_volume                     719.96(6)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6901
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0365P)^2^+0.4173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                2661
_reflns_number_total             3486
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5168.cif
_cod_data_source_block           I
_cod_database_code               2237049
_cod_database_fobs_code          2237049