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[1]C12-BTBT.cif
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data_BTBT-C12
# SUBMISSION DETAILS
_publ_contact_author_name 'Kazuo Takimiya'
_publ_contact_author_address
;
Kagamiya 1-4-1
Higashi-Hiroshima
Hiroshima, Japan
;
_publ_contact_author_email '[email protected]'
_publ_contact_author_fax '+81-82-424-5494'
_publ_contact_author_phone '+81-82-424-7734'
_publ_requested_journal 'The Journal of American Chemical Society'
_publ_section_references
;
Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan.
Single Crystal Structure Analysis Software. Version 1.11.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
Rigaku, 3-9-12 Akishima, Tokyo, Japan.
;
#------------------------------------------------------------------------------
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
BTBT-C12
;
_chemical_name_common BTBT-C12
_chemical_melting_point ?
_chemical_formula_sum
'C38 H56 S2'
_chemical_formula_weight 576.95
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'
'S' 'S' 0.1246 0.1234
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
_cell_length_a 5.864(5)
_cell_length_b 7.740(7)
_cell_length_c 37.91(3)
_cell_angle_alpha 90.000(3)
_cell_angle_beta 90.589(3)
_cell_angle_gamma 90.000(3)
_cell_volume 1721(3)
_cell_formula_units_Z 2
_cell_measurement_temperature 294.2
_cell_measurement_reflns_used 3561
_cell_measurement_theta_min 3.1
_cell_measurement_theta_max 27.5
_exptl_crystal_description 'Platelet'
_exptl_crystal_colour 'Colorless'
_exptl_crystal_size_max 0.600
_exptl_crystal_size_mid 0.400
_exptl_crystal_size_min 0.100
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.114
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 632
_exptl_absorpt_coefficient_mu 0.178
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_process_details ?
_diffrn_ambient_temperature 294.2
_diffrn_radiation_wavelength 0.71070
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'rotating anode'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method \w
_diffrn_detector_area_resol_mean 14.71
_diffrn_standards_number 9662
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 3497
_diffrn_reflns_av_R_equivalents 0.0000
_diffrn_reflns_av_sigmaI/netI 0.1398
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_l_min -48
_diffrn_reflns_limit_l_max 48
_diffrn_reflns_theta_min 3.09
_diffrn_reflns_theta_max 27.48
_reflns_number_total 3497
_reflns_number_gt 1651
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'CRYSTALCLEAR'
_computing_cell_refinement 'CRYSTALCLEAR'
_computing_data_reduction 'teXsan Ver. 1.11'
_computing_structure_solution SIR92
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment fixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef 0.0000
_refine_ls_number_reflns 3497
_refine_ls_number_parameters 181
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0957
_refine_ls_R_factor_gt 0.0608
_refine_ls_wR_factor_ref 0.1646
_refine_ls_wR_factor_gt 0.1405
_refine_ls_goodness_of_fit_ref 0.818
_refine_ls_restrained_S_all 0.818
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.78406(11) 0.11205(9) 0.476421(19) 0.0405(2) Uani 1 1 d . . .
C1 C 0.5993(4) 0.0497(3) 0.44245(7) 0.0357(6) Uani 1 1 d . . .
C2 C 0.6346(4) 0.0769(4) 0.40677(8) 0.0448(7) Uani 1 1 d . . .
C3 C 0.4717(5) 0.0204(4) 0.38262(8) 0.0444(7) Uani 1 1 d . . .
C4 C 0.2777(5) -0.0644(4) 0.39500(8) 0.0464(7) Uani 1 1 d . . .
C5 C 0.2415(4) -0.0906(3) 0.43041(8) 0.0401(7) Uani 1 1 d . . .
C6 C 0.4006(4) -0.0315(3) 0.45501(7) 0.0338(6) Uani 1 1 d . . .
C7 C 0.4042(4) -0.0362(3) 0.49244(7) 0.0349(6) Uani 1 1 d . . .
C8 C 0.4982(5) 0.0593(4) 0.34399(8) 0.0593(9) Uani 1 1 d . . .
C9 C 0.6958(6) -0.0247(4) 0.32563(9) 0.0580(8) Uani 1 1 d . . .
C10 C 0.7217(6) 0.0349(4) 0.28781(9) 0.0610(9) Uani 1 1 d . . .
C11 C 0.9200(6) -0.0395(4) 0.26827(9) 0.0657(9) Uani 1 1 d . . .
C12 C 0.9447(6) 0.0306(5) 0.23131(9) 0.0698(10) Uani 1 1 d . . .
C13 C 1.1418(7) -0.0401(5) 0.21086(10) 0.0769(11) Uani 1 1 d . . .
C14 C 1.1638(7) 0.0333(5) 0.17430(10) 0.0779(11) Uani 1 1 d . . .
C15 C 1.3578(7) -0.0386(5) 0.15299(10) 0.0862(12) Uani 1 1 d . . .
C16 C 1.3785(7) 0.0359(6) 0.11673(11) 0.0902(13) Uani 1 1 d . . .
C17 C 1.5699(8) -0.0358(6) 0.09522(11) 0.1015(15) Uani 1 1 d . . .
C18 C 1.5874(9) 0.0382(7) 0.05879(12) 0.1204(18) Uani 1 1 d . . .
C19 C 1.7736(10) -0.0326(9) 0.03636(14) 0.153(2) Uani 1 1 d . . .
H1 H 0.7698 0.1337 0.3990 0.055 Uiso 1 1 d . . .
H2 H 0.1677 -0.1083 0.3782 0.057 Uiso 1 1 d . . .
H3 H 0.1034 -0.1495 0.4379 0.049 Uiso 1 1 d . . .
H4 H 0.3593 0.0235 0.3318 0.076 Uiso 1 1 d . . .
H5 H 0.5115 0.1817 0.3408 0.076 Uiso 1 1 d . . .
H6 H 0.8316 -0.0005 0.3388 0.069 Uiso 1 1 d . . .
H7 H 0.6730 -0.1484 0.3260 0.069 Uiso 1 1 d . . .
H8 H 0.5858 0.0074 0.2750 0.075 Uiso 1 1 d . . .
H9 H 0.7394 0.1581 0.2880 0.075 Uiso 1 1 d . . .
H10 H 1.0566 -0.0170 0.2817 0.081 Uiso 1 1 d . . .
H11 H 0.9005 -0.1632 0.2673 0.081 Uiso 1 1 d . . .
H12 H 0.8081 0.0079 0.2182 0.086 Uiso 1 1 d . . .
H13 H 0.9652 0.1535 0.2325 0.086 Uiso 1 1 d . . .
H14 H 1.2793 -0.0219 0.2242 0.093 Uiso 1 1 d . . .
H15 H 1.1211 -0.1653 0.2092 0.093 Uiso 1 1 d . . .
H16 H 1.0241 0.0153 0.1614 0.098 Uiso 1 1 d . . .
H17 H 1.1862 0.1566 0.1763 0.098 Uiso 1 1 d . . .
H18 H 1.4939 -0.0196 0.1662 0.106 Uiso 1 1 d . . .
H19 H 1.3319 -0.1611 0.1514 0.106 Uiso 1 1 d . . .
H20 H 1.2366 0.0182 0.1040 0.114 Uiso 1 1 d . . .
H21 H 1.3990 0.1595 0.1188 0.114 Uiso 1 1 d . . .
H22 H 1.7096 -0.0157 0.1077 0.125 Uiso 1 1 d . . .
H23 H 1.5481 -0.1587 0.0934 0.125 Uiso 1 1 d . . .
H24 H 1.4395 0.0248 0.0466 0.155 Uiso 1 1 d . . .
H25 H 1.6087 0.1634 0.0606 0.155 Uiso 1 1 d . . .
H26 H 1.7433 -0.1555 0.0334 0.183 Uiso 1 1 d . . .
H27 H 1.7695 0.0186 0.0135 0.183 Uiso 1 1 d . . .
H28 H 1.9126 -0.0169 0.0474 0.183 Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0289(4) 0.0433(5) 0.0495(5) 0.0012(3) 0.0024(3) -0.0058(3)
C1 0.0297(14) 0.0320(14) 0.0456(16) 0.0010(11) 0.0049(12) 0.0026(10)
C2 0.0337(16) 0.0520(18) 0.0487(18) 0.0020(14) 0.0009(13) 0.0019(12)
C3 0.0374(16) 0.0513(18) 0.0445(18) -0.0012(13) 0.0006(13) 0.0041(13)
C4 0.0420(17) 0.0492(18) 0.0479(18) -0.0067(14) -0.0070(14) 0.0036(13)
C5 0.0329(15) 0.0368(15) 0.0505(18) -0.0020(12) -0.0007(13) -0.0013(11)
C6 0.0258(13) 0.0273(13) 0.0484(16) -0.0012(11) 0.0019(11) 0.0036(10)
C7 0.0274(14) 0.0273(13) 0.0501(17) -0.0001(11) -0.0011(12) 0.0003(10)
C8 0.051(2) 0.082(2) 0.045(2) 0.0076(16) -0.0015(15) 0.0055(17)
C9 0.061(2) 0.067(2) 0.0458(19) -0.0014(16) -0.0005(16) 0.0071(16)
C10 0.056(2) 0.080(2) 0.047(2) 0.0038(17) 0.0002(16) 0.0003(17)
C11 0.068(2) 0.088(3) 0.0406(19) 0.0002(17) 0.0020(17) 0.0028(19)
C12 0.070(2) 0.093(3) 0.046(2) -0.0009(19) 0.0060(18) -0.002(2)
C13 0.072(3) 0.104(3) 0.055(2) -0.001(2) 0.003(2) 0.004(2)
C14 0.076(3) 0.109(3) 0.049(2) 0.001(2) 0.007(2) -0.001(2)
C15 0.082(3) 0.122(4) 0.054(3) 0.006(2) 0.006(2) -0.002(2)
C16 0.083(3) 0.133(4) 0.055(3) 0.001(2) 0.012(2) 0.003(3)
C17 0.093(3) 0.153(4) 0.059(3) -0.001(3) 0.011(2) 0.000(3)
C18 0.098(4) 0.201(5) 0.062(3) 0.012(3) 0.026(3) 0.004(3)
C19 0.128(5) 0.237(7) 0.095(4) 0.002(4) 0.042(4) 0.009(4)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.727(3) 3_656 yes
S1 C1 1.743(3) . yes
C1 C2 1.387(4) . yes
C1 C6 1.410(3) . yes
C2 C3 1.387(4) . yes
C2 H1 0.955(3) . no
C3 C4 1.399(4) . yes
C3 C8 1.505(4) . yes
C4 C5 1.376(4) . yes
C4 H2 0.965(3) . no
C5 C6 1.390(4) . yes
C5 H3 0.974(3) . no
C6 C7 1.420(4) . yes
C7 C7 1.375(5) 3_656 yes
C7 S1 1.727(3) 3_656 yes
C8 C9 1.505(4) . yes
C8 H4 0.973(3) . no
C8 H5 0.958(3) . no
C9 C10 1.515(4) . yes
C9 H6 0.955(3) . no
C9 H7 0.968(3) . no
C10 C11 1.500(4) . yes
C10 H8 0.953(3) . no
C10 H9 0.960(3) . no
C11 C12 1.511(4) . yes
C11 H10 0.961(4) . no
C11 H11 0.964(4) . no
C12 C13 1.501(5) . yes
C12 H12 0.956(4) . no
C12 H13 0.960(4) . no
C13 C14 1.505(5) . yes
C13 H14 0.958(4) . no
C13 H15 0.978(4) . no
C14 C15 1.508(5) . yes
C14 H16 0.960(4) . no
C14 H17 0.966(4) . no
C15 C16 1.497(5) . yes
C15 H18 0.949(4) . no
C15 H19 0.962(4) . no
C16 C17 1.501(6) . yes
C16 H20 0.968(4) . no
C16 H21 0.967(4) . no
C17 C18 1.500(6) . yes
C17 H22 0.954(5) . no
C17 H23 0.962(5) . no
C18 C19 1.495(6) . yes
C18 H24 0.984(5) . no
C18 H25 0.979(5) . no
C19 H26 0.973(7) . no
C19 H27 0.951(6) . no
C19 H28 0.921(6) . no
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
_geom_angle_publ_flag
C7 S1 C1 90.80(14) 3_656 . yes
C2 C1 C6 121.9(3) . . yes
C2 C1 S1 125.5(2) . . yes
C6 C1 S1 112.5(2) . . yes
C1 C2 C3 119.2(3) . . yes
C1 C2 H1 120.2(3) . . no
C3 C2 H1 120.6(3) . . no
C2 C3 C4 118.9(3) . . yes
C2 C3 C8 120.2(3) . . yes
C4 C3 C8 120.9(3) . . yes
C5 C4 C3 122.0(3) . . yes
C5 C4 H2 119.0(3) . . no
C3 C4 H2 118.9(3) . . no
C4 C5 C6 119.8(3) . . yes
C4 C5 H3 119.3(3) . . no
C6 C5 H3 120.9(3) . . no
C5 C6 C1 118.1(3) . . yes
C5 C6 C7 131.7(2) . . yes
C1 C6 C7 110.2(2) . . yes
C7 C7 C6 114.2(3) 3_656 . yes
C7 C7 S1 112.3(3) 3_656 3_656 yes
C6 C7 S1 133.56(18) . 3_656 yes
C9 C8 C3 116.8(3) . . yes
C9 C8 H4 107.6(3) . . no
C3 C8 H4 108.2(3) . . no
C9 C8 H5 107.8(3) . . no
C3 C8 H5 109.1(3) . . no
H4 C8 H5 106.9(3) . . no
C8 C9 C10 113.0(3) . . yes
C8 C9 H6 108.3(3) . . no
C10 C9 H6 110.2(3) . . no
C8 C9 H7 108.3(3) . . no
C10 C9 H7 109.1(3) . . no
H6 C9 H7 107.6(3) . . no
C11 C10 C9 115.9(3) . . yes
C11 C10 H8 108.1(3) . . no
C9 C10 H8 108.9(3) . . no
C11 C10 H9 107.5(3) . . no
C9 C10 H9 107.9(3) . . no
H8 C10 H9 108.4(3) . . no
C10 C11 C12 113.7(3) . . yes
C10 C11 H10 108.3(3) . . no
C12 C11 H10 109.9(3) . . no
C10 C11 H11 107.9(3) . . no
C12 C11 H11 109.5(3) . . no
H10 C11 H11 107.3(3) . . no
C13 C12 C11 115.4(3) . . yes
C13 C12 H12 108.0(3) . . no
C11 C12 H12 109.3(3) . . no
C13 C12 H13 106.9(3) . . no
C11 C12 H13 108.9(3) . . no
H12 C12 H13 108.1(4) . . no
C12 C13 C14 114.3(3) . . yes
C12 C13 H14 108.8(4) . . no
C14 C13 H14 110.5(4) . . no
C12 C13 H15 107.4(4) . . no
C14 C13 H15 109.0(4) . . no
H14 C13 H15 106.5(4) . . no
C13 C14 C15 115.2(3) . . yes
C13 C14 H16 109.5(3) . . no
C15 C14 H16 108.6(4) . . no
C13 C14 H17 108.3(3) . . no
C15 C14 H17 107.7(4) . . no
H16 C14 H17 107.3(4) . . no
C16 C15 C14 114.7(4) . . yes
C16 C15 H18 110.4(4) . . no
C14 C15 H18 107.2(4) . . no
C16 C15 H19 109.6(4) . . no
C14 C15 H19 106.2(4) . . no
H18 C15 H19 108.5(4) . . no
C15 C16 C17 115.1(4) . . yes
C15 C16 H20 109.1(4) . . no
C17 C16 H20 108.6(4) . . no
C15 C16 H21 108.6(4) . . no
C17 C16 H21 108.4(4) . . no
H20 C16 H21 106.6(4) . . no
C16 C17 C18 114.7(4) . . yes
C16 C17 H22 108.3(4) . . no
C18 C17 H22 109.1(4) . . no
C16 C17 H23 107.8(4) . . no
C18 C17 H23 108.7(4) . . no
H22 C17 H23 108.1(5) . . no
C19 C18 C17 116.2(5) . . yes
C19 C18 H24 109.9(5) . . no
C17 C18 H24 108.8(4) . . no
C19 C18 H25 108.1(5) . . no
C17 C18 H25 108.8(4) . . no
H24 C18 H25 104.4(5) . . no
C18 C19 H26 106.9(5) . . no
C18 C19 H27 110.6(6) . . no
H26 C19 H27 107.4(6) . . no
C18 C19 H28 109.9(5) . . no
H26 C19 H28 110.0(6) . . no
H27 C19 H28 111.9(6) . . no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 S1 C1 C2 177.4(2) 3_656 . . . yes
C7 S1 C1 C6 -1.48(19) 3_656 . . . yes
C6 C1 C2 C3 -1.0(4) . . . . yes
S1 C1 C2 C3 -179.8(2) . . . . yes
C1 C2 C3 C4 -0.8(4) . . . . yes
C1 C2 C3 C8 175.8(2) . . . . yes
C2 C3 C4 C5 1.2(4) . . . . yes
C8 C3 C4 C5 -175.3(3) . . . . yes
C3 C4 C5 C6 0.2(4) . . . . yes
C4 C5 C6 C1 -1.9(4) . . . . yes
C4 C5 C6 C7 178.0(3) . . . . yes
C2 C1 C6 C5 2.4(4) . . . . yes
S1 C1 C6 C5 -178.68(18) . . . . yes
C2 C1 C6 C7 -177.6(2) . . . . yes
S1 C1 C6 C7 1.4(3) . . . . yes
C5 C6 C7 C7 179.6(3) . . . 3_656 yes
C1 C6 C7 C7 -0.5(4) . . . 3_656 yes
C5 C6 C7 S1 -1.2(4) . . . 3_656 yes
C1 C6 C7 S1 178.71(19) . . . 3_656 yes
C2 C3 C8 C9 66.0(4) . . . . yes
C4 C3 C8 C9 -117.5(3) . . . . yes
C3 C8 C9 C10 -174.6(3) . . . . yes
C8 C9 C10 C11 178.1(3) . . . . yes
C9 C10 C11 C12 -177.2(3) . . . . yes
C10 C11 C12 C13 179.8(3) . . . . yes
C11 C12 C13 C14 -179.4(3) . . . . yes
C12 C13 C14 C15 -178.8(3) . . . . yes
C13 C14 C15 C16 -179.8(3) . . . . yes
C14 C15 C16 C17 -179.5(3) . . . . yes
C15 C16 C17 C18 179.3(4) . . . . yes
C16 C17 C18 C19 -178.9(4) . . . . yes
_diffrn_measured_fraction_theta_max 0.887
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_full 0.887
_refine_diff_density_max 0.234
_refine_diff_density_min -0.327
_refine_diff_density_rms 0.051
#--END