A 2:1 cocrystal of 6,13-dihydropentacene and pentacene
Mattheus, Christine C.; Baas, Jacob; Meetsma, Auke; Boer, Jan L. de; Kloc, Christian; Siegrist, Theo; Palstra, Thomas T.M.; Acta Crystallographica Section E 58 (2002) o1229–o1231; doi:10.1107/S1600536802018445

data_2201626
_publ_section_title
;
 A 2:1 cocrystal of 6,13-dihydropentacene and pentacene
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1229
_journal_page_last               o1231
_journal_paper_doi               10.1107/S1600536802018445
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '2(C22 H16), C22 H14'
_chemical_formula_moiety         '2(C22 H16), C22 H14'
_chemical_formula_sum            'C66 H46'
_chemical_formula_weight         839.02
_chemical_name_systematic
;
 6,13-dihydropentacene?
;
_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   direct
_cell_angle_alpha                90
_cell_angle_beta                 93.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.163(4)
_cell_length_b                   21.801(5)
_cell_length_c                   16.069(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.53
_cell_measurement_theta_min      6.33
_cell_volume                     2154.5(15)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD4-UNIX Software (Enraf-Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics
;
PLUTO (Meetsma, 2002) and PLATON (Spek, 1994)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Enraf Nonius CAD-4F
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'perpendicular mounted graphite'
_diffrn_radiation_source         'fine focus sealed Philips Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_sigmaI/netI    0.1572
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4504
_diffrn_reflns_reduction_process
;
Intensity data were corrected for Lorentz and polarization  effects, scale
variation, but not for absorption and reduced to F~o~^2^
;
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1992
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0453P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                770
_reflns_number_total             2001
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201626