Diethyl 3,4-bis(2,5-dimethoxybenzyl)thieno[2,3-<i>b</i>]thiophene-2,5-dicarboxylate
Umadevi, M.; Sureshbabu, R.; Mohanakrishnan, A. K.; Chakkaravarthi, G.; Manivannan, V.; Acta Crystallographica Section E 65 (2009) o2790–; doi:10.1107/S1600536809042214

data_2223644
_publ_section_title
;
 Diethyl
 3,4-bis(2,5-dimethoxybenzyl)thieno[2,3-<i>b</i>]thiophene-2,5-dicarboxylate
;
_journal_coeditor_code           BT5095
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2790
_journal_paper_doi               10.1107/S1600536809042214
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C30 H32 O8 S2'
_chemical_formula_moiety         'C30 H32 O8 S2'
_chemical_formula_sum            'C30 H32 O8 S2'
_chemical_formula_weight         584.68
_chemical_name_systematic
;
Diethyl
3,4-bis(2,5-dimethoxybenzyl)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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.610(2)
_cell_angle_beta                 89.490(2)
_cell_angle_gamma                64.9830(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9439(3)
_cell_length_b                   10.8163(3)
_cell_length_c                   14.7536(5)
_cell_measurement_reflns_used    7622
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      2.34
_cell_volume                     1424.19(8)
_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_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0276
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40341
_diffrn_reflns_theta_full        33.58
_diffrn_reflns_theta_max         33.58
_diffrn_reflns_theta_min         1.39
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.9453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0618P)^2^+0.2259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                7512
_reflns_number_total             11207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5095.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 (4 times).

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 (4
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1424.20(8)
_cod_database_code               2223644
_cod_database_fobs_code          2223644