Molecular ordering in bis(phenylenyl)bithiophenes
Stokes, Melissa A.; Kortan, Refik; Amy, Sandrine Rivillon; Katz, Howard E.; Chabal, Yves J.; Kloc, Christian; Siegrist, Theo; Journal of Materials Chemistry 17 (2007) 3427–; doi:10.1039/b701035d

data_7202729
_publ_section_title
;
 Molecular ordering in bis(phenylenyl)bithiophenes
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3427
_journal_paper_doi               10.1039/b701035d
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'C24 H22 S2'
_chemical_formula_sum            'C24 H22 S2'
_chemical_formula_weight         374.57
_chemical_name_common            5,5'-bis(4-ethylphenyl)-2,2'-bithiophene
_chemical_name_systematic        5,5'-bis(4-ethylphenyl)-2,2'-bithiophene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 101.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.109(2)
_cell_length_b                   5.7272(7)
_cell_length_c                   18.159(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     928.2(3)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'NRCVAX (Gabe et al., 1989)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5569
_diffrn_reflns_theta_full        25.285
_diffrn_reflns_theta_max         27.785
_diffrn_reflns_theta_min         3.435
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       platelet
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1710
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.000155
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3420
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0505
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                973
_reflns_number_total             2046
_reflns_threshold_expression     I>1.1\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.704(2)
_oxford_structure_analysis_title '2pttp2 at 120K absorption corr P2(1)/a'
_cod_data_source_file            b701035d.txt
_cod_data_source_block           2pttp2_120
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        928.1(3)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_database_code               7202729