2,2'-Bithiophene-3,3'-dicarbonitrile
Novina, J. Josephine; Vasuki, G.; Karthik, Durai; Thomas, K. R. Justin; Acta Crystallographica Section E 68 (2012) o2542–; doi:10.1107/S1600536812032503

data_2235997
_publ_section_title
;
 2,2'-Bithiophene-3,3'-dicarbonitrile
;
_journal_coeditor_code           SU2475
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2542
_journal_paper_doi               10.1107/S1600536812032503
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H4 N2 S2'
_chemical_formula_moiety         'C10 H4 N2 S2'
_chemical_formula_sum            'C10 H4 N2 S2'
_chemical_formula_weight         216.27
_chemical_name_systematic
;
2,2'-Bithiophene-3,3'-dicarbonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.900(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.90840(10)
_cell_length_b                   9.8832(4)
_cell_length_c                   12.0091(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.53
_cell_measurement_theta_min      2.67
_cell_volume                     462.81(3)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6689
_diffrn_reflns_theta_full        33.53
_diffrn_reflns_theta_max         33.53
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0536P)^2^+0.0819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                1409
_reflns_number_total             1802
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2475.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235997
_cod_database_fobs_code          2235997