2,2'-Bithiophene-5-carbaldehyde
Armes, S.P.; Chaloner, P.A.; Hitchcock, P.B.; Simmons, M.R.; Acta Crystallographica Section C 50 (1994) 1945–1947; doi:10.1107/S0108270194004798

data_2010286
_publ_section_title
;
 2,2'-Bithiophene-5-carbaldehyde
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1945
_journal_page_last               1947
_journal_paper_doi               10.1107/S0108270194004798
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H6 O S2'
_chemical_formula_weight         194.3
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'MolEN (Fair, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   7.490(2)
_cell_length_b                   21.689(3)
_cell_length_c                   11.170(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     1814.6(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2522
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        -1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.51
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       blocks
_exptl_crystal_size_max          'Cut to 0.15'
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.41
_refine_diff_density_min         -1.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.6
_refine_ls_hydrogen_treatment
'were fixed at calculated positions with Uiso = 1.3Ueq of the parent atom'
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1111
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1111
_reflns_number_total             2522
_reflns_observed_criterion       |F^2^|>2\s(F^2^)
_cod_data_source_file            ha1104.cif
_cod_data_source_block           ha1104a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1815
_cod_database_code               2010286