Diethyl 3,4-bis(acetoxymethyl)thieno[2,3-<i>b</i>]thiophene-2,5-dicarboxylate
Gunasekaran, B.; Sureshbabu, R.; Mohanakrishnan, A. K.; Chakkaravarthi, G.; Manivannan, V.; Acta Crystallographica Section E 65 (2009) o2455–; doi:10.1107/S1600536809036149

data_2223302
_publ_section_title
;
 Diethyl
 3,4-bis(acetoxymethyl)thieno[2,3-<i>b</i>]thiophene-2,5-dicarboxylate
;
_journal_coeditor_code           BT5053
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2455
_journal_paper_doi               10.1107/S1600536809036149
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H20 O8 S2'
_chemical_formula_moiety         'C18 H20 O8 S2'
_chemical_formula_sum            'C18 H20 O8 S2'
_chemical_formula_weight         428.46
_chemical_name_systematic
;Diethyl
 3,4-bis-(acetoxymethyl)thieno[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                84.952(3)
_cell_angle_beta                 82.814(4)
_cell_angle_gamma                75.432(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3214(5)
_cell_length_b                   10.2416(6)
_cell_length_c                   10.6622(6)
_cell_measurement_reflns_used    5319
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.01
_cell_measurement_theta_min      2.66
_cell_volume                     975.72(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX2 CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25739
_diffrn_reflns_theta_full        31.96
_diffrn_reflns_theta_max         31.96
_diffrn_reflns_theta_min         1.93
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.9138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.591
_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     279
_refine_ls_number_reflns         6686
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0945P)^2^+0.3857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                4444
_reflns_number_total             6686
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5053.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        975.72(9)
_cod_database_code               2223302
_cod_database_fobs_code          2223302