#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:31:52 +0200 (mar 06 de oct de 2020) $
#$Revision: 257631 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/97/7059740.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059740
loop_
_publ_author_name
'Roger, Maxime'
'Amro, Kassem'
'Rault-Berthelot, Joëlle'
'Quiot, Mathias'
'Van der Lee, Arie'
'Poriel, Cyril'
'Richeter, Sébastien'
'Clément, Sébastien'
'Gerbier, Philippe'
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  83.00   1.00  375.00    --   17.09  57.00  60.00   84
  2  ω     53.00  80.00   1.00  375.00    --   17.09  57.00-180.00   27
  3  ω    -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       ω
_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/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai 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>2.0σ(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)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.89109(7) 0.57350(3) 0.52254(6) 0.0358 1.0000 Uani . . . . . .
C2 C 0.7926(3) 0.51733(12) 0.4706(3) 0.0414 1.0000 Uani . . . . . .
C3 C 0.6836(3) 0.53791(12) 0.4116(3) 0.0386 1.0000 Uani . . . . . .
O4 O 0.5892(2) 0.50298(8) 0.3595(2) 0.0524 1.0000 Uani . . . . . .
O7 O 0.5787(2) 0.62993(8) 0.3526(2) 0.0523 1.0000 Uani . . . . . .
C8 C 0.6802(3) 0.59995(11) 0.4079(2) 0.0340 1.0000 Uani . . . . . .
C9 C 0.7858(3) 0.62771(10) 0.4639(2) 0.0292 1.0000 Uani . . . . . .
C10 C 0.8083(2) 0.69044(10) 0.4733(2) 0.0286 1.0000 Uani . . . . . .
Si11 Si 0.69255(10) 0.7500 0.41580(8) 0.0284 1.0000 Uani S T . . . .
C12 C 0.5223(4) 0.7500 0.4859(4) 0.0416 1.0000 Uani S T . . . .
H123 H 0.4706 0.7160 0.4655 0.0600 1.0000 Uiso R . . . . .
H122 H 0.5353 0.7500 0.5659 0.0601 1.0000 Uiso RS . . . . .
C13 C 0.6878(5) 0.7500 0.2581(3) 0.0494 1.0000 Uani S T . . . .
H133 H 0.5938 0.7500 0.2331 0.0699 1.0000 Uiso RS . . . . .
H132 H 0.7336 0.7836 0.2303 0.0703 1.0000 Uiso R . . . . .
C14 C 0.9147(2) 0.71744(10) 0.5269(2) 0.0274 1.0000 Uani . . . . . .
C15 C 1.0262(2) 0.68579(10) 0.5870(2) 0.0278 1.0000 Uani . . . . . .
C16 C 1.0128(3) 0.67282(12) 0.7011(2) 0.0354 1.0000 Uani . . . . . .
C17 C 1.1090(3) 0.63833(12) 0.7553(3) 0.0457 1.0000 Uani . . . . . .
C18 C 1.2213(3) 0.61794(12) 0.6982(3) 0.0453 1.0000 Uani . . . . . .
C19 C 1.2404(3) 0.63350(12) 0.5865(3) 0.0416 1.0000 Uani . . . . . .
C20 C 1.1437(3) 0.66714(11) 0.5312(2) 0.0355 1.0000 Uani . . . . . .
H201 H 1.1585 0.6775 0.4568 0.0420 1.0000 Uiso R . . . . .
H191 H 1.3184 0.6217 0.5471 0.0491 1.0000 Uiso R . . . . .
H181 H 1.2848 0.5938 0.7327 0.0534 1.0000 Uiso R . . . . .
H171 H 1.0971 0.6301 0.8315 0.0522 1.0000 Uiso R . . . . .
H161 H 0.9369 0.6869 0.7421 0.0422 1.0000 Uiso R . . . . .
H21 H 0.8128 0.4762 0.4818 0.0488 1.0000 Uiso R . . . . .
C610 C 0.4651(19) 0.5913(9) 0.312(2) 0.0581 0.285(13) Uani D U P 1 1 .
C611 C 0.5067(9) 0.5947(3) 0.2763(7) 0.0595 0.715(13) Uani D U P 1 2 .
C500 C 0.4718(7) 0.5352(2) 0.3240(8) 0.0580 0.715(13) Uani D U P 1 2 .
C501 C 0.521(2) 0.5340(6) 0.2697(18) 0.0613 0.285(13) Uani D U P 1 1 .
H6101 H 0.4184 0.6106 0.2523 0.0793 0.285(13) Uiso R . P 1 1 .
H6102 H 0.4024 0.5829 0.3716 0.0793 0.285(13) Uiso R . P 1 1 .
H5001 H 0.4112 0.5396 0.3864 0.0792 0.715(13) Uiso R . P 1 2 .
H5002 H 0.4278 0.5133 0.2659 0.0792 0.715(13) Uiso R . P 1 2 .
H5011 H 0.5872 0.5429 0.2134 0.0792 0.285(13) Uiso R . P 1 1 .
H5012 H 0.4515 0.5098 0.2379 0.0792 0.285(13) Uiso R . P 1 1 .
H6111 H 0.4236 0.6143 0.2583 0.0793 0.715(13) Uiso R . P 1 2 .
H6112 H 0.5598 0.5900 0.2096 0.0793 0.715(13) Uiso R . P 1 2 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . S1 . C9 . 93.10(12) yes
S1 . C2 . C3 . 111.6(2) yes
S1 . C2 . H21 . 124.0 no
C3 . C2 . H21 . 124.4 no
C2 . C3 . O4 . 124.2(2) yes
C2 . C3 . C8 . 112.3(2) yes
O4 . C3 . C8 . 123.5(3) yes
C3 . O4 . C501 . 111.2(7) yes
C3 . O4 . C500 . 112.2(3) yes
C8 . O7 . C610 . 113.4(8) yes
C8 . O7 . C611 . 112.7(4) yes
C3 . C8 . O7 . 122.0(2) yes
C3 . C8 . C9 . 115.2(3) yes
O7 . C8 . C9 . 122.8(2) yes
S1 . C9 . C8 . 107.87(18) yes
S1 . C9 . C10 . 125.14(19) yes
C8 . C9 . C10 . 127.0(2) yes
C9 . C10 . Si11 . 126.02(18) yes
C9 . C10 . C14 . 126.5(2) yes
Si11 . C10 . C14 . 107.43(17) yes
C10 . Si11 . C10 3_565 91.55(15) yes
C10 . Si11 . C12 . 112.02(12) yes
C10 3_565 Si11 . C12 . 112.02(12) yes
C10 . Si11 . C13 . 111.97(13) yes
C10 3_565 Si11 . C13 . 111.97(13) yes
C12 . Si11 . C13 . 115.0(2) yes
H123 3_565 C12 . Si11 . 111.1 no
H123 3_565 C12 . H123 . 108.3 no
Si11 . C12 . H123 . 111.1 no
H123 3_565 C12 . H122 . 108.7 no
Si11 . C12 . H122 . 108.8 no
H123 . C12 . H122 . 108.7 no
H132 3_565 C13 . Si11 . 109.6 no
H132 3_565 C13 . H133 . 110.2 no
Si11 . C13 . H133 . 109.3 no
H132 3_565 C13 . H132 . 108.0 no
Si11 . C13 . H132 . 109.6 no
H133 . C13 . H132 . 110.2 no
C14 3_565 C14 . C10 . 116.79(14) yes
C14 3_565 C14 . C15 . 118.97(13) yes
C10 . C14 . C15 . 124.2(2) yes
C14 . C15 . C16 . 119.9(2) yes
C14 . C15 . C20 . 121.8(2) yes
C16 . C15 . C20 . 118.3(2) yes
C15 . C16 . C17 . 120.5(3) yes
C15 . C16 . H161 . 120.2 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C18 . 120.5(3) yes
C16 . C17 . H171 . 118.7 no
C18 . C17 . H171 . 120.7 no
C17 . C18 . C19 . 119.6(3) yes
C17 . C18 . H181 . 121.4 no
C19 . C18 . H181 . 119.0 no
C18 . C19 . C20 . 120.1(3) yes
C18 . C19 . H191 . 121.0 no
C20 . C19 . H191 . 118.9 no
C15 . C20 . C19 . 120.7(3) yes
C15 . C20 . H201 . 120.2 no
C19 . C20 . H201 . 119.1 no
O7 . C610 . C501 . 110.4(14) yes
O7 . C610 . H6101 . 108.8 no
C501 . C610 . H6101 . 109.1 no
O7 . C610 . H6102 . 111.1 no
C501 . C610 . H6102 . 107.9 no
H6101 . C610 . H6102 . 109.5 no
O7 . C611 . C500 . 112.9(6) yes
O7 . C611 . H6111 . 107.8 no
C500 . C611 . H6111 . 108.3 no
O7 . C611 . H6112 . 109.0 no
C500 . C611 . H6112 . 109.4 no
H6111 . C611 . H6112 . 109.5 no
C611 . C500 . O4 . 113.0(6) yes
C611 . C500 . H5001 . 109.7 no
O4 . C500 . H5001 . 109.1 no
C611 . C500 . H5002 . 107.6 no
O4 . C500 . H5002 . 107.9 no
H5001 . C500 . H5002 . 109.5 no
C610 . C501 . O4 . 110.4(17) yes
C610 . C501 . H5011 . 107.3 no
O4 . C501 . H5011 . 107.7 no
C610 . C501 . H5012 . 112.2 no
O4 . C501 . H5012 . 109.7 no
H5011 . C501 . H5012 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . C2 . 1.712(3) yes
S1 . C9 . 1.748(3) yes
C2 . C3 . 1.356(4) yes
C2 . H21 . 0.965 no
C3 . O4 . 1.363(3) yes
C3 . C8 . 1.412(4) yes
O4 . C501 . 1.438(17) yes
O4 . C500 . 1.423(6) yes
O7 . C8 . 1.368(3) yes
O7 . C610 . 1.49(2) yes
O7 . C8 . 1.368(3) yes
O7 . C611 . 1.396(7) yes
C8 . C9 . 1.378(4) yes
C9 . C10 . 1.447(3) yes
C10 . Si11 . 1.890(2) yes
C10 . C14 . 1.362(3) yes
Si11 . C12 . 1.857(4) yes
Si11 . C13 . 1.863(4) yes
C12 . H123 3_565 0.954 no
C12 . H123 . 0.954 no
C12 . H122 . 0.953 no
C13 . H132 3_565 0.944 no
C13 . H133 . 0.964 no
C13 . H132 . 0.944 no
C14 . C14 3_565 1.481(5) yes
C14 . C15 . 1.486(3) yes
C15 . C16 . 1.385(3) yes
C15 . C20 . 1.389(3) yes
C16 . C17 . 1.381(4) yes
C16 . H161 . 0.941 no
C17 . C18 . 1.368(5) yes
C17 . H171 . 0.926 no
C18 . C19 . 1.379(4) yes
C18 . H181 . 0.923 no
C19 . C20 . 1.379(4) yes
C19 . H191 . 0.931 no
C20 . H201 . 0.922 no
C610 . C501 . 1.498(9) yes
C610 . H6101 . 0.950 no
C610 . H6102 . 0.950 no
C611 . C500 . 1.504(7) yes
C611 . H6111 . 0.950 no
C611 . H6112 . 0.950 no
C500 . H5001 . 0.950 no
C500 . H5002 . 0.950 no
C501 . H5011 . 0.950 no
C501 . H5012 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H123 . O7 . 122 0.95 2.59 3.199(7) yes
