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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/28/4502873.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_4502873
loop_
_publ_author_name
'Burke, Kerry B.'
'Shu, Ying'
'Kemppinen, Peter'
'Singh, Birendra'
'Bown, Mark'
'Liaw, Irving I.'
'Williamson, Rachel M.'
'Thomsen, Lars'
'Dastoor, Paul'
'Belcher, Warwick'
'Forsyth, Craig'
'Winzenberg, Kevin N.'
'Collis, Gavin E.'
_publ_section_title
;
 Single Crystal X-ray, AFM, NEXAFS, and OFET Studies on Angular Polycyclic
 Aromatic Silyl-Capped 7,14-Bis(ethynyl)dibenzo[b,def]chrysenes
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              725
_journal_paper_doi               10.1021/cg201020w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C40 H42 Si2'
_chemical_formula_sum            'C40 H42 Si2'
_chemical_formula_weight         578.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.521(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4638(18)
_cell_length_b                   13.389(2)
_cell_length_c                   13.149(3)
_cell_measurement_reflns_used    4149
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      2.17
_cell_volume                     1651.8(5)
_computing_cell_refinement       'Bruker Apex2 v2.0'
_computing_data_collection       'Bruker Apex2 v2.0'
_computing_data_reduction        'Bruker Apex2 v2.0'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'thin slice phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11769
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0645P)²+0.3272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                2943
_reflns_number_total             3734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201020w_si_001.cif
_cod_data_source_block           a4_10m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4502873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 0.51957(4) 0.19641(3) 0.30312(3) 0.02980(15) Uani 1 1 d .
C1 C 0.17459(14) 0.41794(10) 0.19826(12) 0.0243(3) Uani 1 1 d .
C2 C 0.12308(14) 0.48584(10) 0.26853(12) 0.0253(3) Uani 1 1 d .
C3 C 0.17545(16) 0.48353(12) 0.37523(13) 0.0323(4) Uani 1 1 d .
H3 H 0.2442 0.4348 0.4004 0.039 Uiso 1 1 calc R
C4 C 0.12843(18) 0.55003(13) 0.44152(14) 0.0385(4) Uani 1 1 d .
H4 H 0.1649 0.5478 0.5123 0.046 Uiso 1 1 calc R
C5 C 0.02556(18) 0.62225(13) 0.40521(14) 0.0390(4) Uani 1 1 d .
H5 H -0.0068 0.6686 0.4518 0.047 Uiso 1 1 calc R
C6 C -0.02803(17) 0.62616(12) 0.30352(12) 0.0324(4) Uani 1 1 d .
H6 H -0.0983 0.6747 0.2808 0.039 Uiso 1 1 calc R
C7 C 0.01920(14) 0.55906(10) 0.23093(12) 0.0258(3) Uani 1 1 d .
C8 C -0.02932(14) 0.56504(10) 0.12309(11) 0.0244(3) Uani 1 1 d .
C9 C -0.12796(16) 0.64067(11) 0.08070(12) 0.0291(3) Uani 1 1 d .
H9 H -0.1631 0.6876 0.1254 0.035 Uiso 1 1 calc R
C10 C 0.02254(13) 0.49700(10) 0.05436(11) 0.0224(3) Uani 1 1 d .
C11 C 0.12381(14) 0.42154(10) 0.09309(12) 0.0239(3) Uani 1 1 d .
C12 C 0.17204(15) 0.35338(11) 0.02155(12) 0.0283(3) Uani 1 1 d .
H12 H 0.2371 0.3022 0.0463 0.034 Uiso 1 1 calc R
C13 C 0.28389(15) 0.34735(10) 0.23479(12) 0.0259(3) Uani 1 1 d .
C14 C 0.37817(15) 0.28916(11) 0.26409(13) 0.0296(3) Uani 1 1 d .
C15 C 0.5524(2) 0.19528(16) 0.44651(15) 0.0509(5) Uani 1 1 d .
H15A H 0.5832 0.2627 0.4711 0.061 Uiso 1 1 calc R
H15B H 0.4619 0.1799 0.4734 0.061 Uiso 1 1 calc R
C16 C 0.6656(3) 0.1191(2) 0.48976(18) 0.0937(11) Uani 1 1 d .
H16A H 0.6788 0.1224 0.5649 0.141 Uiso 1 1 calc R
H16B H 0.7560 0.1343 0.4643 0.141 Uiso 1 1 calc R
H16C H 0.6344 0.0518 0.4678 0.141 Uiso 1 1 calc R
C17 C 0.68167(17) 0.23018(13) 0.24485(15) 0.0405(4) Uani 1 1 d .
H17A H 0.7444 0.1708 0.2484 0.049 Uiso 1 1 calc R
H17B H 0.6521 0.2448 0.1713 0.049 Uiso 1 1 calc R
C18 C 0.7703(2) 0.31838(15) 0.2913(2) 0.0599(6) Uani 1 1 d .
H18A H 0.8521 0.3285 0.2538 0.090 Uiso 1 1 calc R
H18B H 0.8044 0.3044 0.3635 0.090 Uiso 1 1 calc R
H18C H 0.7114 0.3788 0.2864 0.090 Uiso 1 1 calc R
C19 C 0.45282(19) 0.07260(12) 0.25035(14) 0.0408(4) Uani 1 1 d .
H19A H 0.5222 0.0203 0.2763 0.049 Uiso 1 1 calc R
H19B H 0.3617 0.0573 0.2763 0.049 Uiso 1 1 calc R
C20 C 0.4293(2) 0.06816(15) 0.13256(15) 0.0507(5) Uani 1 1 d .
H20A H 0.3950 0.0016 0.1104 0.076 Uiso 1 1 calc R
H20B H 0.5194 0.0818 0.1060 0.076 Uiso 1 1 calc R
H20C H 0.3584 0.1183 0.1061 0.076 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C14 Si1 C17 109.20(8) . .
C14 Si1 C15 107.70(8) . .
C17 Si1 C15 112.36(9) . .
C14 Si1 C19 107.14(7) . .
C17 Si1 C19 108.60(8) . .
C15 Si1 C19 111.68(9) . .
C11 C1 C2 120.93(12) . .
C11 C1 C13 119.38(13) . .
C2 C1 C13 119.65(14) . .
C3 C2 C1 121.28(13) . .
C3 C2 C7 119.33(13) . .
C1 C2 C7 119.38(14) . .
C4 C3 C2 121.02(14) . .
C3 C4 C5 120.05(16) . .
C6 C5 C4 120.56(16) . .
C5 C6 C7 121.48(14) . .
C6 C7 C2 117.55(14) . .
C6 C7 C8 122.63(13) . .
C2 C7 C8 119.79(13) . .
C10 C8 C7 120.15(12) . .
C10 C8 C9 117.85(14) . .
C7 C8 C9 121.98(13) . .
C12 C9 C8 121.65(14) 3_565 .
C8 C10 C10 121.04(15) . 3_565
C8 C10 C11 119.76(13) . .
C10 C10 C11 119.19(15) 3_565 .
C1 C11 C12 121.95(12) . .
C1 C11 C10 119.93(13) . .
C12 C11 C10 118.11(13) . .
C9 C12 C11 122.14(13) 3_565 .
C14 C13 C1 178.36(16) . .
C13 C14 Si1 177.15(15) . .
C16 C15 Si1 113.25(14) . .
C18 C17 Si1 117.56(14) . .
C20 C19 Si1 113.87(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C14 1.8484(15) .
Si1 C17 1.8581(18) .
Si1 C15 1.870(2) .
Si1 C19 1.8745(18) .
C1 C11 1.404(2) .
C1 C2 1.427(2) .
C1 C13 1.4367(19) .
C2 C3 1.426(2) .
C2 C7 1.4300(19) .
C3 C4 1.361(2) .
C4 C5 1.410(2) .
C5 C6 1.368(2) .
C6 C7 1.425(2) .
C7 C8 1.434(2) .
C8 C10 1.415(2) .
C8 C9 1.4392(19) .
C9 C12 1.357(2) 3_565
C10 C10 1.440(3) 3_565
C10 C11 1.4390(18) .
C11 C12 1.428(2) .
C12 C9 1.357(2) 3_565
C13 C14 1.209(2) .
C15 C16 1.534(3) .
C17 C18 1.529(2) .
C19 C20 1.537(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 91382505
