Electronic properties of the 2,6-diiododithieno[3,2-b:2',3'-d]thiophene molecule and crystal: a joint experimental and theoretical study.
Sánchez-Carrera, Roel S; Odom, Susan A.; Kinnibrugh, Tiffany L.; Sajoto, Tissa; Kim, Eung-Gun; Timofeeva, Tatiana V.; Barlow, Stephen; Coropceanu, Veaceslav; Marder, Seth R.; Brédas, Jean-Luc; The journal of physical chemistry. B 114 (2010) 749–755; doi:10.1021/jp909164w

data_1502754
_publ_contact_author
;
Jean-Luc Bredas
;
_publ_section_title
;
 Electronic properties of the 2,6-diiododithieno[3,2-b:2',3'-d]thiophene
 molecule and crystal: a joint experimental and theoretical study.
;
_journal_issue                   2
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              749
_journal_page_last               755
_journal_paper_doi               10.1021/jp909164w
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C8 H2 I2 S3'
_chemical_formula_sum            'C8 H2 I2 S3'
_chemical_formula_weight         448.08
_chemical_name_systematic
;
 2,6-diiodothieno[3,3-b:2',3'-d]thiophene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.339(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.223(9)
_cell_length_b                   4.161(3)
_cell_length_c                   19.785(14)
_cell_measurement_reflns_used    1712
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.62
_cell_volume                     1081.9(13)
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2005)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart ApexII Area CCD 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  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9493
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    6.341
_exptl_absorpt_correction_T_max  0.7855
_exptl_absorpt_correction_T_min  0.1437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.057
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                2001
_reflns_number_total             2872
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jp909164w_si_002.cif
_cod_data_source_block           DTT-2I
_cod_depositor_comments
;
 Replacing the "?" symbol with the "'" symbol in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1502754