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_7059740
_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         'C30 H26 O4 S2 Si'
_chemical_formula_sum            'C30 H26 O4 S2 Si'
_chemical_formula_weight         542.72
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7622(5)
_cell_length_b                   22.7394(10)
_cell_length_c                   11.8095(6)
_cell_measurement_reflns_used    2801
_cell_measurement_temperature    175
_cell_measurement_theta_max      28.7490
_cell_measurement_theta_min      2.7190
_cell_volume                     2621.6(2)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_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      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.859
_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     -1.00  83.00   1.00  375.00    --   17.09  57.00  60.00   84
  2  \w     53.00  80.00   1.00  375.00    --   17.09  57.00-180.00   27
  3  \w    -46.00  29.00   1.00  375.00    --   17.09 -77.00 -90.00   75
;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0154697000
_diffrn_orient_matrix_UB_12      -0.0303673000
_diffrn_orient_matrix_UB_13      0.0048526000
_diffrn_orient_matrix_UB_21      0.0501326000
_diffrn_orient_matrix_UB_22      -0.0028510000
_diffrn_orient_matrix_UB_23      0.0431243000
_diffrn_orient_matrix_UB_31      -0.0502875000
_diffrn_orient_matrix_UB_32      0.0064985000
_diffrn_orient_matrix_UB_33      0.0415246000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9934
_diffrn_reflns_theta_full        26.462
_diffrn_reflns_theta_max         29.213
_diffrn_reflns_theta_min         1.791
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136.000
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1738
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.0016810
_refine_ls_shift/su_mean         0.0000727
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 -0.201 -8.26 -2.86 -2.99 -1.63 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0378
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0378
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2140
_reflns_number_total             3126
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.55
_oxford_diffrn_Wilson_scale      2.79
_oxford_refine_ls_r_factor_ref   0.0452
_oxford_refine_ls_scale          1.187(2)
_oxford_reflns_number_all        2140
_cod_data_source_file            d0nj02382e2.cif
_cod_data_source_block           I_CCDC1
_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        2621.5(2)
_cod_original_sg_symbol_H-M      'P n m a '
_cod_database_code               7059740
_cell_oxdiff_length_a            9.7601(6)
_cell_oxdiff_length_b            22.7446(11)
_cell_oxdiff_length_c            11.8093(7)
_cell_oxdiff_angle_alpha         89.986(4)
_cell_oxdiff_angle_beta          89.983(5)
_cell_oxdiff_angle_gamma         90.001(4)
_cell_oxdiff_volume              2621.5(3)
_montpellier_reflns_maxres       0.80
_oxford_refine_reflns_threshold_expression_ref I>2.0\s(I)