Non-merohedral twin crystal of 2,3,9,10-tetrakis(triisopropylsilylethynyl)-6,13-bis(trimethylsilylethynyl)pentacene
Jiang, Jinyue; Kaafarani, Bilal R.; Kirschbaum, Kristin; Hu, Ying; Neckers, Douglas C.; Acta Crystallographica Section E 63 (2007) o3760–o3761; doi:10.1107/S1600536807038664

data_2215040
_publ_section_title
;Non-merohedral twin crystal of
 2,3,9,10-tetrakis(triisopropylsilylethynyl)-6,13-bis(trimethylsilylethynyl)pentacene
;
_journal_coeditor_code           CF2122
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3760
_journal_page_last               o3761
_journal_paper_doi               10.1107/S1600536807038664
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C76 H110 Si6'
_chemical_formula_moiety         'C76 H110 Si6'
_chemical_formula_sum            'C76 H110 Si6'
_chemical_formula_weight         1192.18
_chemical_name_systematic
;
2,3,9,10-Tetrakis(triisopropylsilylethynyl)-
6,13-bis(trimethylsilylethynyl)pentacene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.236(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6492(12)
_cell_length_b                   19.1865(18)
_cell_length_c                   18.6632(14)
_cell_measurement_reflns_used    1328
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.2
_cell_volume                     3812.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       \w
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26858
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 1999)'
_exptl_crystal_colour            'very dark turquoise'
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0526
_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^)+(0.16P)^2^+15.6P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                6159
_reflns_number_total             7479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2122.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215040
_cod_database_fobs_code          2215040