Long-chain 3,4-ethylenedioxythiophene/thiophene oligomers and semiconducting thin films prepared by their electropolymerization.
de Silva, K. M. Nalin; Hwang, Euiyong; Serem, Wilson K.; Fronczek, Frank R.; Garno, Jayne C.; Nesterov, Evgueni E.; ACS applied materials & interfaces 4 (2012) 5430–5441; doi:10.1021/am301349g

data_4506590
_publ_section_title
;
 Long-chain 3,4-ethylenedioxythiophene/thiophene oligomers and
 semiconducting thin films prepared by their electropolymerization.
;
_journal_issue                   10
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              5430
_journal_page_last               5441
_journal_paper_doi               10.1021/am301349g
_journal_volume                  4
_journal_year                    2012
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C36 H46 O4 S4'
_chemical_formula_sum            'C36 H46 O4 S4'
_chemical_formula_weight         670.97
_chemical_melting_point          '198 C?'
_chemical_name_systematic
; 
2,3,2',3',2''',3''',2'''',3'''',2'''''',3'''''',2''''''',3'''''''-Hexa(ethylenedioxy)-3'',4'''''-(2-ethylhexyl)-
2,2':5',2'':5'',2''':5''',2'''':5'''',2''''':5''''',2'''''':5'''''',2''''''':5'''''''-octithiophene 
;
_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
_audit_update_record
;
2009-03-04 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 111.351(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.433(3)
_cell_length_b                   4.9502(5)
_cell_length_c                   16.387(2)
_cell_measurement_reflns_used    6623
_cell_measurement_temperature    90
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      2.5
_cell_volume                     1694.8(4)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41590
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.57
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         6073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+0.7708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.145
_refine_ls_wR_factor_ref         0.164
_reflns_number_gt                4216
_reflns_number_total             6073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            am301349g_si_002.cif
_cod_data_source_block           Nalin9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c        '
_cod_database_code               4506590