1,2-Bis(3-thienyloxy)ethane: a thiophene-based precursor for thiophene-based azacryptand Mannich bases
Gaël Labat; Joan Halfpenny; Acta Crystallographica Section E 61 (2005) o2815–o2816; doi:10.1107/S1600536805024529

data_2206730
_publ_section_title
;
 1,2-Bis(3-thienyloxy)ethane: a thiophene-based precursor for
 thiophene-based azacryptand Mannich bases
;
_journal_coeditor_code           IS6112
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2815
_journal_page_last               o2816
_journal_paper_doi               10.1107/S1600536805024529
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H10 O2 S2'
_chemical_formula_moiety         'C10 H10 O2 S2'
_chemical_formula_sum            'C10 H10 O2 S2'
_chemical_formula_weight         226.30
_chemical_name_systematic
;
1,2-Bis(3-thienyloxy)ethane
;
_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'
_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                 111.362(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.175(3)
_cell_length_b                   5.3918(4)
_cell_length_c                   9.0831(11)
_cell_measurement_reflns_used    9090
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      1.925
_cell_volume                     1011.4(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9441
_diffrn_reflns_theta_full        29.41
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0472P)^2^+1.0038P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                1302
_reflns_number_total             1398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6112.cif
_cod_data_source_block           I
_cod_original_cell_volume        1011.39(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206730
_cod_database_fobs_code          2206730