#------------------------------------------------------------------------------
#$Date: 2019-09-19 10:42:35 +0200 (jue 19 de sep de 2019) $
#$Revision: 218533 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/39/7233950.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_7233950
loop_
_publ_author_name
'Mikkel A. Christensen'
'Christian R. Parker'
'Thomas Just Sorensen'
'Sebastian de Graaf'
'Thorbjorn J. Morsing'
'Theis Brock-Nannestad'
'Jesper Bendix'
'Michael M. Haley'
'Peter Rapta'
'Andrey Danilov'
'Sergey Kubatkin'
'Ole Hammerich'
'Mogens Brondsted Nielsen'
_publ_section_title
;
 Mixed valence radical cations and intermolecular complexes derived from
 indenofluorene-extended tetrathiafulvalenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10428
_journal_page_last               10438
_journal_paper_doi               10.1039/C4TC02178A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C34 H30 S8'
_chemical_formula_sum            'C34 H30 S8'
_chemical_formula_weight         695.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_cell_angle_alpha                90
_cell_angle_beta                 97.145(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2379(16)
_cell_length_b                   15.5022(8)
_cell_length_c                   19.0966(11)
_cell_measurement_reflns_used    6559
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      2.52
_cell_volume                     1538.6(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24414
_diffrn_reflns_theta_full        26.3686
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.9002.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_density_diffrn    1.5004
_exptl_crystal_F_000             724.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.4996
_refine_diff_density_min         -0.3926
_refine_diff_density_rms         0.1007
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             8.0840
_refine_ls_goodness_of_fit_ref   1.0422
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0422
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0310P)²+1.0669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -5
_reflns_number_gt                2570
_reflns_number_total             3158
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            1000004.cif
_cod_data_source_block           PCOD1000004
_cod_database_code               7233950
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C16(H16a,H16b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C17(H17a,H17b,H17c)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
S2 S 0.01039(10) 0.55109(3) 0.66641(3) 0.01349(12) Uani 1.000000 .
S1 S -0.22763(10) 0.38109(3) 0.66531(3) 0.01342(12) Uani 1.000000 .
S3 S -0.25582(10) 0.61472(3) 0.78773(3) 0.01667(13) Uani 1.000000 .
S4 S -0.52347(10) 0.42186(3) 0.78709(3) 0.01667(13) Uani 1.000000 .
C13 C 0.8799(4) 0.66612(12) 0.45511(10) 0.0118(4) Uani 1.000000 .
C8 C 0.7009(4) 0.66863(12) 0.50473(10) 0.0121(4) Uani 1.000000 .
C3 C -0.0081(4) 0.44805(12) 0.62880(10) 0.0115(4) Uani 1.000000 .
C1 C -0.1989(4) 0.53182(12) 0.72966(10) 0.0133(4) Uani 1.000000 .
C5 C 0.3149(4) 0.47055(12) 0.54172(10) 0.0116(4) Uani 1.000000 .
C7 C 0.5800(4) 0.58404(12) 0.50698(10) 0.0114(4) Uani 1.000000 .
C6 C 0.3975(4) 0.55603(12) 0.54877(10) 0.0123(4) Uani 1.000000 .
H6 H 0.3323(4) 0.59310(12) 0.58048(10) 0.0148(5) Uiso 1.000000 R
C16 C -0.6007(4) 0.31141(13) 0.76110(11) 0.0176(5) Uani 1.000000 .
H16a H -0.6824(4) 0.30950(13) 0.71267(11) 0.0211(5) Uiso 1.000000 R
H16b H -0.4454(4) 0.27677(13) 0.76473(11) 0.0211(5) Uiso 1.000000 R
C4 C 0.1282(4) 0.42066(12) 0.57664(10) 0.0113(4) Uani 1.000000 .
C9 C 0.6658(4) 0.74286(13) 0.54260(11) 0.0160(4) Uani 1.000000 .
H9 H 0.5456(4) 0.74402(13) 0.57456(11) 0.0193(5) Uiso 1.000000 R
C10 C 0.8112(4) 0.81552(13) 0.53252(11) 0.0173(4) Uani 1.000000 .
H10 H 0.7882(4) 0.86577(13) 0.55758(11) 0.0208(5) Uiso 1.000000 R
C2 C -0.3091(4) 0.45330(12) 0.72861(10) 0.0122(4) Uani 1.000000 .
C12 C 1.0263(4) 0.73940(13) 0.44623(11) 0.0158(4) Uani 1.000000 .
H12 H 1.1472(4) 0.73886(13) 0.41444(11) 0.0190(5) Uiso 1.000000 R
C17 C -0.7822(4) 0.27713(13) 0.81057(11) 0.0194(5) Uani 1.000000 .
H17a H -0.833(2) 0.2194(4) 0.7970(5) 0.0291(7) Uiso 1.000000 GR
H17b H -0.6965(10) 0.2769(9) 0.85803(15) 0.0291(7) Uiso 1.000000 GR
H17c H -0.9317(13) 0.3134(5) 0.8080(6) 0.0291(7) Uiso 1.000000 GR
C11 C 0.9911(4) 0.81318(13) 0.48500(11) 0.0184(5) Uani 1.000000 .
H11 H 1.0898(4) 0.86190(13) 0.47904(11) 0.0220(5) Uiso 1.000000 R
C14 C 0.0311(4) 0.60809(14) 0.85190(12) 0.0219(5) Uani 1.000000 .
H14a H 0.1817(4) 0.60834(14) 0.82703(12) 0.0262(6) Uiso 1.000000 R
H14b H 0.0395(4) 0.65886(14) 0.88178(12) 0.0262(6) Uiso 1.000000 R
C15 C 0.0388(5) 0.52819(14) 0.89815(12) 0.0262(5) Uani 1.000000 .
H15a H 0.026(3) 0.47760(15) 0.86893(12) 0.0393(8) Uiso 1.000000 GR
H15b H 0.1980(14) 0.5269(5) 0.9291(6) 0.0393(8) Uiso 1.000000 GR
H15c H -0.1025(18) 0.5296(5) 0.9257(6) 0.0393(8) Uiso 1.000000 GR
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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C1 S2 C3 96.88(9) . .
C2 S1 C3 97.18(9) . .
C14 S3 C1 101.18(10) . .
C2 S4 C16 103.14(9) . .
C4 C13 C8 108.25(16) 3_666 .
C12 C13 C8 118.70(18) . .
C12 C13 C4 133.04(18) . 3_666
C7 C8 C13 108.74(17) . .
C9 C8 C13 121.04(18) . .
C9 C8 C7 130.22(18) . .
S1 C3 S2 112.47(11) . .
C4 C3 S2 125.24(15) . .
C4 C3 S1 122.29(15) . .
S3 C1 S2 118.84(11) . .
C2 C1 S2 116.56(15) . .
C2 C1 S3 124.59(15) . .
C6 C5 C7 119.27(17) . 3_666
C4 C5 C7 108.53(16) . 3_666
C4 C5 C6 132.19(18) . .
C5 C7 C8 108.16(16) 3_666 .
C6 C7 C8 129.06(18) . .
C6 C7 C5 122.77(18) . 3_666
C7 C6 C5 117.96(18) . .
C17 C16 S4 107.21(14) . .
C3 C4 C13 126.42(17) . 3_666
C5 C4 C13 106.28(16) . 3_666
C5 C4 C3 127.29(18) . .
C10 C9 C8 119.47(18) . .
C11 C10 C9 119.95(19) . .
S4 C2 S1 119.81(11) . .
C1 C2 S1 116.77(15) . .
C1 C2 S4 123.42(15) . .
C11 C12 C13 119.72(18) . .
C12 C11 C10 121.11(19) . .
C15 C14 S3 113.43(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S2 C3 1.7492(19) .
S2 C1 1.7546(19) .
S1 C3 1.7563(19) .
S1 C2 1.7391(19) .
S3 C1 1.747(2) .
S3 C14 1.820(2) .
S4 C16 1.814(2) .
S4 C2 1.7485(19) .
C13 C8 1.414(3) .
C13 C4 1.474(3) 3_666
C13 C12 1.393(3) .
C8 C7 1.459(3) .
C8 C9 1.384(3) .
C3 C4 1.364(3) .
C1 C2 1.346(3) .
C5 C7 1.418(3) 3_666
C5 C6 1.395(3) .
C5 C4 1.470(3) .
C7 C6 1.389(3) .
C16 C17 1.517(3) .
C9 C10 1.387(3) .
C10 C11 1.388(3) .
C12 C11 1.387(3) .
C14 C15 1.519(3) .
