Thiophene-fused isoindigo based conjugated polymers for ambipolar organic field-effect transistors
Zhao, Na; Ai, Na; Cai, Mian; Wang, Xiao; Pei, Jian; Wan, Xiaobo; Polym. Chem. 7 (2016) 235–; doi:10.1039/C5PY01488C

data_1540422
_publ_section_title
;
 Thiophene-fused isoindigo based conjugated polymers for ambipolar organic
 field-effect transistors
;
_journal_issue                   1
_journal_name_full               'Polym. Chem.'
_journal_page_first              235
_journal_paper_doi               10.1039/C5PY01488C
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C22 H27 Br Cl N O2 S'
_chemical_formula_sum            'C22 H27 Br Cl N O2 S'
_chemical_formula_weight         484.87
_chemical_name_systematic
3-bromo-4-chloro-5-dodecyl-5H-thieno[2,3-f]indole-6,7-dione
_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
_audit_update_record
;
2015-09-07 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                110.3140(10)
_cell_angle_beta                 90.5180(10)
_cell_angle_gamma                114.6150(10)
_cell_formula_units_Z            8
_cell_length_a                   15.2293(8)
_cell_length_b                   17.6141(9)
_cell_length_c                   19.9261(10)
_cell_measurement_reflns_used    5756
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.22
_cell_volume                     4482.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36121
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethyl acetate/hexane'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1373
_refine_ls_number_reflns         17885
_refine_ls_number_restraints     1588
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0288P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                10906
_reflns_number_total             17885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5py01488c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1540421--1540422.cif.
;
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1540422