Highly luminescent crystals of a novel linear π-conjugated thiophene–phenylene co-oligomer with a benzothiadiazole fragment
Postnikov, Valery A.; Sorokina, Nataliya I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Grebenev, Vadim V.; Voloshin, Alexey E.; Borshchev, Oleg V.; Skorotetcky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergei A.; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619012484

data_2108528
_publ_section_title
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 Highly luminescent crystals of a novel linear \p-conjugated
 thiophene--phenylene co-oligomer with a benzothiadiazole fragment
;
_journal_coeditor_code           AW5029SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619012484
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C40 H36 N2 S5 Si2'
_chemical_formula_sum            'C40 H36 N2 S5 Si2'
_chemical_formula_weight         761.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.3867(5)
_cell_angle_beta                 72.9136(5)
_cell_angle_gamma                87.8897(4)
_cell_formula_units_Z            2
_cell_length_a                   9.805(1)
_cell_length_b                   14.4191(7)
_cell_length_c                   14.4368(9)
_cell_measurement_reflns_used    8747
_cell_measurement_temperature    85.02(10)
_cell_measurement_theta_max      31.8180
_cell_measurement_theta_min      4.3850
_cell_volume                     1856.5(2)
_diffrn_ambient_temperature      85.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0628
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.77
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37121
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         38.62
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    0.41
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.3617
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.187
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_refine_diff_density_max         0.99
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     586
_refine_ls_number_reflns         16298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.0474
_refine_ls_shift/su_mean         0.0109
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                6629
_reflns_number_total             16298
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            aw5029sup1.cif
_cod_data_source_block           85K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1856.476(18)
_cod_database_code               2108528
_cod_database_fobs_code          2108528