Stacked Conjugated Oligomers as Molecular Models to Examine Interchain Interactions in Conjugated Materials
Kurt M. Knoblock; Catherine J. Silvestri; David M. Collard; Journal of the American Chemical Society 128 (2006) 13680–13681; doi:10.1021/ja063312w

data_4110989
_publ_section_title
;
 Stacked Conjugated Oligomers as Molecular Models to Examine Interchain
 Interactions in Conjugated Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13680
_journal_page_last               13681
_journal_paper_doi               10.1021/ja063312w
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C17 H18 O2 S2'
_chemical_formula_sum            'C17 H18 O2 S2'
_chemical_formula_weight         318.43
_chemical_melting_point          487(1)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.987(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.537(1)
_cell_length_b                   15.690(2)
_cell_length_c                   12.4552(16)
_cell_measurement_reflns_used    7086
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.86
_cell_measurement_theta_min      2.60
_cell_volume                     1445.9(3)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7134
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.9605
_exptl_absorpt_correction_T_min  0.7565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.08, Sheldrick 2003'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       rod
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         7134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0638
_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^)+(0.0600P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                5719
_reflns_number_total             7134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063312wsi20060518_111219.cif
_cod_data_source_block           2
_cod_database_code               4110989