Synthesis and characterization of 5-octylthieno[3,4-c]pyrrole-4,6-dione derivatives as new monomers for conjugated copolymers.
Berrouard, Philippe; Grenier, François; Pouliot, Jean-Rémi; Gagnon, Eric; Tessier, Christian; Leclerc, Mario; Organic letters 13 (2011) 38–41; doi:10.1021/ol1027514

data_1501903
_publ_section_title
;
 Synthesis and characterization of 5-octylthieno[3,4-c]pyrrole-4,6-dione
 derivatives as new monomers for conjugated copolymers.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              38
_journal_page_last               41
_journal_paper_doi               10.1021/ol1027514
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C34 H36 Br2 N4 O4 S3, C H Cl3'
_chemical_formula_sum            'C35 H37 Br2 Cl3 N4 O4 S3'
_chemical_formula_weight         940.04
_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                71.9700(10)
_cell_angle_beta                 84.5120(10)
_cell_angle_gamma                78.3040(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9848(8)
_cell_length_b                   17.2250(19)
_cell_length_c                   17.991(2)
_cell_measurement_reflns_used    4925
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.34
_cell_volume                     2014.3(4)
_computing_cell_refinement       'APEX 2 (Bruker, 2003a)'
_computing_data_collection       'APEX 2 (Bruker, 2003a)'
_computing_data_reduction        'SAINT (Bruker, 2003b)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD'
_diffrn_measurement_method       \w
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19711
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.5128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7088
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.311
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0149P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                5075
_reflns_number_total             7088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol1027514_si_003.cif
_cod_data_source_block           mle034_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501903