Structure of 3,6-bis(dimethylamino)-2,5-diisopropylthieno[3,2-<i>b</i>]thiophene
Heinemann, F.; Hartung, H.; Hansen, J.; Maschmeier, C.-P.; Matschiner, H.; Acta Crystallographica Section C 48 (1992) 2275–2277; doi:10.1107/S0108270192008229

data_2000417
_publ_section_title
;
 Structure of
 3,6-bis(dimethylamino)-2,5-diisopropylthieno[3,2-<i>b</i>]thiophene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2275
_journal_page_last               2277
_journal_paper_doi               10.1107/S0108270192008229
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C16 H26 N2 S2'
_chemical_formula_weight         310.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                92.290(9)
_cell_angle_beta                 97.170(10)
_cell_angle_gamma                103.470(10)
_cell_formula_units_Z            1
_cell_length_a                   5.7960(10)
_cell_length_b                   8.7140(10)
_cell_length_c                   9.1520(10)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      10
_cell_volume                     444.86(11)
_computing_data_collection
;
DIF4 (Stoe & Cie, 1991a) using the Learnt-Profile Method (Clegg, 1981)
;
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) EDIT (Jask\'olski, 1982)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5200
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        '5.9, 7.2, 10.3'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.28
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.233
_refine_ls_goodness_of_fit_obs   6.84
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2393
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.064
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.56/[\s^2^(F~o~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          2393
_reflns_number_total             2526
_reflns_observed_criterion       I<2\s(I)
_cod_data_source_file            sh1010.cif
_cod_data_source_block           sh1010_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 2.56/[\s^2^(F~o~)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
2.56/[\s^2^(F~o~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        444.8
_cod_database_code               2000417