Preparation and Characterization of π-Stacking Quinodimethane Oligothiophenes. Predicting Semiconductor Behavior and Bandwidths from Crystal Structures and Molecular Orbital Calculations
Daron E. Janzen; Michael W. Burand; Paul C. Ewbank; Ted M. Pappenfus; Hiroyuki Higuchi; Demetrio A. da Silva Filho; Victor G. Young; Jean-Luc Brédas; Kent R. Mann; Journal of the American Chemical Society 126 (2004) 15295–15308; doi:10.1021/ja0484597

data_4113206
_publ_section_title
;
 Preparation and Characterization of \p-Stacking Quinodimethane
 Oligothiophenes. Predicting Semiconductor Behavior and Bandwidths from
 Crystal Structures and Molecular Orbital Calculations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15295
_journal_page_last               15308
_journal_paper_doi               10.1021/ja0484597
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C36 H42 N4 S3'
_chemical_formula_sum            'C36 H42 N4 S3'
_chemical_formula_weight         626.92
_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                93.214(16)
_cell_angle_beta                 96.441(17)
_cell_angle_gamma                94.512(17)
_cell_formula_units_Z            2
_cell_length_a                   6.555(2)
_cell_length_b                   14.858(7)
_cell_length_c                   18.269(8)
_cell_measurement_reflns_used    3579
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      0.88
_cell_volume                     1758.8(13)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker Kappa SMART 6000'
_diffrn_measurement_method       phi-scans
_diffrn_radiation_monochromator  double-diamond
_diffrn_radiation_source         'APS 15-ID-C'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.55936
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30111
_diffrn_reflns_theta_full        19.58
_diffrn_reflns_theta_max         19.58
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.9923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,R. Blessing, 1995'
_exptl_crystal_colour            aqua
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.002
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5743
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+6.2966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                4240
_reflns_number_total             5743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0484597si20040317_020907.cif
_cod_data_source_block           cmc084x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4113206