Molecular Packing and Photoluminescence Efficiency in Odd-Membered Oligothiophene S,S-Dioxides
Luciano Antolini; Emilio Tedesco; Giovanna Barbarella; Laura Favaretto; Giovanna Sotgiu; Massimo Zambianchi; Daniele Casarini; Giuseppe Gigli; Roberto Cingolani; Journal of the American Chemical Society 122 (2000) 9006–9013; doi:10.1021/ja000834h

data_4116131
_publ_section_title
;
 Molecular Packing and Photoluminescence Efficiency in Odd-Membered
 Oligothiophene S,S-Dioxides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9006
_journal_page_last               9013
_journal_paper_doi               10.1021/ja000834h
_journal_volume                  122
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C24 H32 O2 S3'
_chemical_formula_sum            'C24 H32 O2 S3'
_chemical_formula_weight         448.68
_chemical_melting_point          322
_chemical_name_systematic
; 
 3',4'-Bis(n-hexyl)-2,2':5',2''-terthiophene 1',1'-dioxide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(14)
_cell_angle_beta                 90.000(14)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   9.552(2)
_cell_length_b                   14.509(3)
_cell_length_c                   17.781(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      5
_cell_volume                     2464.3(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4RA-M18X diffractometer'
_diffrn_measurement_method       'theta-two(theta) scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode : 52 KV, 110 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3154
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_type   'deemed unnecessary'
_exptl_crystal_colour            'orange yellow'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       'transparent prisms'
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(20)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.991
_refine_ls_goodness_of_fit_obs   1.184
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.989
_refine_ls_restrained_S_obs      1.178
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_obs          0.0664
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1856
_refine_ls_wR_factor_obs         0.1591
_reflns_number_observed          1634
_reflns_number_total             2961
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja000834h_1.cif
_cod_data_source_block           T3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2464.2(8)
_cod_database_code               4116131