Soluble and easily crystallized anthracene derivatives: precursors of solution-processable semiconducting molecules.
Park, Jong-Hwa; Chung, Dae Sung; Park, Jong-Won; Ahn, Taek; Kong, Hoyoul; Jung, Young Kwan; Lee, Jonghee; Yi, Mi Hye; Park, Chan Eon; Kwon, Soon-Ki; Shim, Hong-Ku; Organic letters 9 (2007) 2573–2576; doi:10.1021/ol071135d

data_1505457
_publ_section_title
;
 Soluble and easily crystallized anthracene derivatives: precursors of
 solution-processable semiconducting molecules.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              2573
_journal_page_last               2576
_journal_paper_doi               10.1021/ol071135d
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C56 H78 S2 Si2'
_chemical_formula_weight         871.48
_chemical_melting_point          191
_chemical_name_common            TIPSAntHT
_chemical_name_systematic
; 
 2,6-bis(5'-hexyl-thiophene-2'-yl)-9,10-bis(triisopropylsilylethynyl)anthracene
;
_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                101.7430(10)
_cell_angle_beta                 90.7780(10)
_cell_angle_gamma                101.2840(10)
_cell_formula_units_Z            1
_cell_length_a                   8.17590(10)
_cell_length_b                   11.7520(2)
_cell_length_c                   14.6138(3)
_cell_measurement_reflns_used    4031
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1346.09(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0434
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26947
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9327
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1653
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2938
_refine_ls_wR_factor_ref         0.3542
_reflns_number_gt                3130
_reflns_number_total             6698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol071135dsi20070516_041452.cif
_cod_data_source_block           p
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505457