3,3',4,4'-Tetrabutyl-5,5'-(biphenyl-4,4'-diyldiethynyl)bis(thiophene-2-carbonitrile)
Lei Liu; Wei Xu; Xun-Wen Xiao; Dao-Ben Zhu; Acta Crystallographica Section E 63 (2007) o3961–o3961; doi:10.1107/S1600536807041578

data_2215572
_publ_section_title
3,3',4,4'-Tetrabutyl-5,5'-(biphenyl-4,4'-diyldiethynyl)bis(thiophene-2-carbonitrile)
_journal_coeditor_code           KP2126
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3961
_journal_page_last               o3961
_journal_paper_doi               10.1107/S1600536807041578
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C42 H44 N2 S2'
_chemical_formula_moiety         'C42 H44 N2 S2'
_chemical_formula_sum            'C42 H44 N2 S2'
_chemical_formula_weight         640.91
_chemical_name_systematic
;
3,3',4,4'-Tetrabutyl-5,5'-(biphenyl-4,4'-diyldiethynyl)bis(thiophene-2-\
carbonitrile)
;
_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                90.37(3)
_cell_angle_beta                 100.53(3)
_cell_angle_gamma                112.32(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1428(16)
_cell_length_b                   9.1856(18)
_cell_length_c                   13.606(3)
_cell_measurement_temperature    293(2)
_cell_volume                     922.4(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics
;
SHELXTL (Siemens, 1994 or Bruker, 1998) or XP (Bruker,
1998)?
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5834
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9956
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.281
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1503P)^2^+0.3412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2354
_reflns_number_gt                3287
_reflns_number_total             4080
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2126.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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        922.3(3)
_cod_database_code               2215572