A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes.
Cappuccino, C.; Mazzeo, P. P.; Salzillo, T.; Venuti, E.; Giunchi, A.; Della Valle, R. G.; Brillante, A.; Bettini, C.; Melucci, M.; Maini, L.; Physical chemistry chemical physics : PCCP 20 (2018) 3630–3636; doi:10.1039/c7cp06679a

data_7229847
_publ_section_title
;
 A synergic approach of X-ray powder diffraction and Raman spectroscopy
 for crystal structure determination of 2,3-thienoimide capped
 oligothiophenes.
;
_journal_issue                   5
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3630
_journal_page_last               3636
_journal_paper_doi               10.1039/c7cp06679a
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C32 H32 N2 O4 S4'
_chemical_formula_sum            'C32 H32 N2 O4 S4'
_chemical_formula_weight         636.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2017-09-01 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
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_cell_measurement_temperature    298
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_diffrn_measurement_device_type  'transimission geometry'
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_pd_proc_ls_prof_wR_factor       0.0338
_refine_ls_goodness_of_fit_all   10.53259
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     80
_refine_ls_R_I_factor            0.0171
_refine_ls_shift/su_max          0
_reflns_d_resolution_high        1.4747
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_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              -3
_reflns_limit_l_max              19
_reflns_limit_l_min              -18
_reflns_number_total             520
_cod_data_source_file            c7cp06679a2.cif
_cod_data_source_block           C6NT4N
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7229847--7229848.cif.
;
_cod_original_cell_volume        797(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7229847