Benzo[1,2-b:4,5-b′]dithiophene-Based Cruciforms: Syntheses, Crystal Structures, and Charge Transport Properties
Wang, Shitao; Ren, Shendong; Xiong, Yu; Wang, Mao; Gao, Xike; Li, Hongxiang; ACS Applied Materials & Interfaces 5 (2013) 663–; doi:10.1021/am302117k

data_4507155
_publ_section_title
;
 Benzo[1,2-b:4,5-b&#x2032;]dithiophene-Based Cruciforms: Syntheses,
 Crystal Structures, and Charge Transport Properties
;
_journal_issue                   3
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_page_first              663
_journal_paper_doi               10.1021/am302117k
_journal_volume                  5
_journal_year                    2013
_chemical_formula_sum            'C66 H70 S2'
_chemical_formula_weight         927.34
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.960(4)
_cell_angle_beta                 93.861(4)
_cell_angle_gamma                97.858(4)
_cell_formula_units_Z            1
_cell_length_a                   8.6659(17)
_cell_length_b                   13.122(3)
_cell_length_c                   13.694(3)
_cell_measurement_reflns_used    612
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.477
_cell_measurement_theta_min      5.424
_cell_volume                     1407.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7865
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0992
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1263P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2933
_reflns_number_gt                1860
_reflns_number_total             4930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am302117k_si_005.cif
_cod_data_source_block           cd212156
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507155