Synthesis, photophysical and electropolymerization properties of thiophene-substituted 2,3-diphenylbuta-1,3-dienes
Roger, Maxime; Amro, Kassem; Rault-Berthelot, Joëlle; Quiot, Mathias; Van der Lee, Arie; Poriel, Cyril; Richeter, Sébastien; Clément, Sébastien; Gerbier, Philippe; New Journal of Chemistry 44 (2020) 12556–12567; doi:10.1039/D0NJ02382E

data_7059739
_publ_section_title
;
 Synthesis, photophysical and electropolymerization properties of
 thiophene-substituted 2,3-diphenylbuta-1,3-dienes
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12556
_journal_page_last               12567
_journal_paper_doi               10.1039/D0NJ02382E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C32 H22 S4'
_chemical_formula_sum            'C32 H22 S4'
_chemical_formula_weight         534.74
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.345(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.343981(17)
_cell_length_b                   5.578950(13)
_cell_length_c                   27.61589(3)
_cell_measurement_reflns_used    5239
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.7220
_cell_measurement_theta_min      3.7190
_cell_volume                     1271.927(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.4205
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -4.00  95.00   1.00  105.00    --   15.95  77.00 -90.00   99
  2  \w     -6.00  94.00   1.00  105.00    --   15.95  77.00 150.00  100
  3  \w     -4.00  96.00   1.00  105.00    --   15.95  77.00  30.00  100
  4  \w    -52.00  49.00   1.00  105.00    --  -19.15  77.00  30.00  101
  5  \w    -54.00  47.00   1.00  105.00    --  -19.15  77.00 -90.00  101
  6  \w    -53.00  48.00   1.00  105.00    --  -19.15  77.00 150.00  101
;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0108640000
_diffrn_orient_matrix_UB_12      0.0552011000
_diffrn_orient_matrix_UB_13      0.0233812000
_diffrn_orient_matrix_UB_21      0.0850676000
_diffrn_orient_matrix_UB_22      -0.0141303000
_diffrn_orient_matrix_UB_23      0.0015209000
_diffrn_orient_matrix_UB_31      0.0053166000
_diffrn_orient_matrix_UB_32      0.1136697000
_diffrn_orient_matrix_UB_33      -0.0111680000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_unetI/netI     0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12735
_diffrn_reflns_theta_full        26.042
_diffrn_reflns_theta_max         27.715
_diffrn_reflns_theta_min         2.982
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'transparent orange'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.0009899
_refine_ls_shift/su_mean         0.0000611
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 4.31P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1269
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.1269
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                2160
_reflns_number_total             2569
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.94
_oxford_diffrn_Wilson_scale      0.21
_oxford_refine_ls_r_factor_ref   0.0510
_oxford_refine_ls_scale          1.556(11)
_oxford_reflns_number_all        2568
_cod_data_source_file            d0nj02382e2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

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

 Adding full bibliography for 7059739--7059741.cif.

 Adding full bibliography for 7059739--7059741.cif.
;
_cod_original_cell_volume        1271.928(12)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7059739
_cell_oxdiff_length_a            8.3435(3)
_cell_oxdiff_length_b            5.5784(2)
_cell_oxdiff_length_c            27.6208(11)
_cell_oxdiff_angle_alpha         89.994(3)
_cell_oxdiff_angle_beta          98.352(3)
_cell_oxdiff_angle_gamma         90.013(3)
_cell_oxdiff_volume              1271.93(9)
_oxdiff_exptl_absorpt_empirical_full_min 0.965
_oxdiff_exptl_absorpt_empirical_full_max 1.063
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_montpellier_reflns_maxres       0.76
_montpellier_reflns_completeness_maxres 86.54
_montpellier_reflns_redundancy_maxres 4.80
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)