Synthesis and characterization of electron-deficient pentacenes.
Swartz, Christopher R.; Parkin, Sean R.; Bullock, Joseph E.; Anthony, John E.; Mayer, Alex C.; Malliaras, George G.; Organic letters 7 (2005) 3163–3166; doi:10.1021/ol050872b

data_1506599
_publ_section_title
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 Synthesis and characterization of electron-deficient pentacenes.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3163
_journal_page_last               3166
_journal_paper_doi               10.1021/ol050872b
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C44 H46 F8 Si2'
_chemical_formula_sum            'C44 H46 F8 Si2'
_chemical_formula_weight         782.99
_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
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_cell_angle_alpha                102.2466(14)
_cell_angle_beta                 92.6664(15)
_cell_angle_gamma                91.5455(15)
_cell_formula_units_Z            2
_cell_length_a                   7.7182(3)
_cell_length_b                   15.5451(5)
_cell_length_c                   16.8752(7)
_cell_measurement_reflns_used    7021
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1975.07(13)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material
; 
SHELX97-2 (Sheldrick, 1997) and local procedures 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13136
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_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalapack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
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_refine_diff_density_max         .442
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0620
_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^)+(0.0790P)^2^+1.0848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                4314
_reflns_number_total             6970
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ol050872bsi20050609_051818.cif
_cod_data_source_block           k03261
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' 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        1975.06(13)
_cod_database_code               1506599