Semiconducting Organic Assemblies Prepared from Tetraphenylethylene Tetracarboxylic Acid and Bis(pyridine)s via Charge-Assisted Hydrogen Bonding
Pradeep P. Kapadia; Lindsay R. Ditzler; Jonas Baltrusaitis; Dale C. Swenson; Alexei V. Tivanski; F. Christopher Pigge; Journal of the American Chemical Society 133 (2011) 8490–8493; doi:10.1021/ja203001z

data_4106218
_publ_section_title
;
 Semiconducting Organic Assemblies Prepared from Tetraphenylethylene
 Tetracarboxylic Acid and Bis(pyridine)s via Charge-Assisted Hydrogen
 Bonding
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8490
_journal_page_last               8493
_journal_paper_doi               10.1021/ja203001z
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C46 H40 N2 O11, 1.4(C1 H4 O1)'
_chemical_formula_sum            'C47.4 H45.58 N2 O13.4'
_chemical_formula_weight         857.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.781(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.557(4)
_cell_length_b                   12.5100(14)
_cell_length_c                   9.2151(10)
_cell_measurement_reflns_used    6411
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      1.1
_cell_volume                     4184.8(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL v5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL v5.1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL v5.1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD 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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22063
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       needle
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+1.7199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                1487
_reflns_number_total             2719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203001z_si_003.cif
_cod_data_source_block           fcp104
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C47.40 H45.58 N2 O13.40'
_cod_database_code               4106218