Synthesis, photophysical and electrochemical properties of 1,1′,3,3′-tetrasubstituted-4,4′-bibenzo[c]thiophene derivatives with different substituents on the thiophene rings
Obayashi, Kotaro; Higashino, Taiki; Imato, Keiichi; Ooyama, Yousuke; New Journal of Chemistry 45 (2021) 13258–13261; doi:10.1039/D1NJ02498A

data_7060719
_publ_section_title
;
 Synthesis, photophysical and electrochemical properties of
 1,1&#x2032;,3,3&#x2032;-tetrasubstituted-4,4&#x2032;-bibenzo[c]thiophene
 derivatives with different substituents on the thiophene rings
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13258
_journal_page_last               13261
_journal_paper_doi               10.1039/D1NJ02498A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C40 H66 S2 Si4'
_chemical_formula_weight         723.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc27051h
_audit_update_record
;
2021-01-13 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                72.5230(10)
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_cell_angle_gamma                81.0900(10)
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_cell_length_b                   13.6372(16)
_cell_length_c                   22.295(3)
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_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_collection       'APEX2(Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
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_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_type           MoKa
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_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_max         27.98
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_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.259
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.9078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                7519
_reflns_number_total             10234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02498a2.cif
_cod_data_source_block           20201126BBTSi4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060719--7060720.cif.
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_cod_original_cell_volume        2162.7(4)
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