Nucleobase-Functionalized 1,6-Dithiapyrene-Type Electron-Donors: Supramolecular Assemblies by Complementary Hydrogen-Bonds and π-Stacks
Murata, Tsuyoshi; Miyazaki, Eigo; Nakasuji, Kazuhiro; Morita, Yasushi; Crystal Growth & Design 12 (2012) 5815–; doi:10.1021/cg301414s

data_4507121
_publ_section_title
;
 Nucleobase-Functionalized 1,6-Dithiapyrene-Type Electron-Donors:
 Supramolecular Assemblies by Complementary Hydrogen-Bonds and \p-Stacks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5815
_journal_paper_doi               10.1021/cg301414s
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C22 H18 N2 O2 S2'
_chemical_formula_weight         406.50
_chemical_name_common            DTPY-buU
_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                92.751(6)
_cell_angle_beta                 109.419(8)
_cell_angle_gamma                106.704(7)
_cell_formula_units_Z            4
_cell_length_a                   12.2288(2)
_cell_length_b                   12.4347(3)
_cell_length_c                   13.5116(10)
_cell_measurement_reflns_used    15398
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.52
_cell_volume                     1832.4(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 191R'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    6.1162
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17980
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  0.8722
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Higashi, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.2838
_refine_ls_R_factor_gt           0.0818
_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^)+(0.1537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2358
_refine_ls_wR_factor_ref         0.2648
_reflns_number_gt                3233
_reflns_number_total             6509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301414s_si_002.cif
_cod_data_source_block           1a
_cod_original_cell_volume        1832.36(14)
_cod_database_code               4507121