#------------------------------------------------------------------------------
#$Date: 2016-08-17 09:16:30 +0300 (Wed, 17 Aug 2016) $
#$Revision: 185862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/62/7226287.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_7226287
loop_
_publ_author_name
'Sun, Yantao'
'Cui, Zili'
'Chen, Lichuan'
'Lu, Xiaofeng'
'Wu, Yuewei'
'Zhang, Haoli'
'Shao, Xiangfeng'
_publ_section_title
;
 Aryl-Fused Tetrathianaphthalene (TTN): Synthesis, Structures, Properties,
 and Cocrystals with Fullerenes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA18945H
_journal_year                    2016
_chemical_formula_moiety         'C88 H20 S10'
_chemical_formula_sum            'C44 H10 S5'
_chemical_formula_weight         1397.64
_chemical_name_common            (TTN6)(C60)
_chemical_name_systematic
;
(TTN6)(C60)
;
_chemical_temperature_decomposition 573
_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
_audit_update_record
;
2016-07-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.4(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.97(4)
_cell_length_b                   9.81(2)
_cell_length_c                   17.28(6)
_cell_measurement_reflns_used    4159
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      68.905
_cell_measurement_theta_min      11.892
_cell_volume                     2729(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ortep3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.814
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8620
_diffrn_reflns_theta_full        71.15
_diffrn_reflns_theta_max         71.15
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    4.224
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.3300
_exptl_crystal_size_mid          0.2600
_exptl_crystal_size_min          0.1600
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1583P)²+32.2592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2869
_refine_ls_wR_factor_ref         0.3027
_reflns_number_gt                3684
_reflns_number_total             4291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra18945h2.cif
_cod_data_source_block           TTN6_C60
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '573,
decomposed'. The value '573, decomposed' was changed to '573'.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        2729(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7226287
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
C1A C 0.1589(4) 0.5524(7) 0.5762(5) 0.0160(14) Uani 1 1 d U
C2A C 0.1204(4) 0.4921(7) 0.4990(5) 0.0163(14) Uani 1 1 d U
C3A C 0.1578(4) 0.7949(8) 0.5010(5) 0.0173(14) Uani 1 1 d U
C4A C 0.1160(4) 0.7313(8) 0.4187(5) 0.0158(14) Uani 1 1 d U
C5A C 0.1234(4) 0.7997(8) 0.3546(5) 0.0202(16) Uani 1 1 d U
C6A C 0.1985(4) 0.9115(8) 0.4998(5) 0.0180(15) Uani 1 1 d U
C7A C 0.1519(4) 0.3155(8) 0.6556(5) 0.0174(15) Uani 1 1 d U
C8A C 0.1134(5) 0.2535(8) 0.5761(6) 0.0214(16) Uani 1 1 d U
C9A C 0.0655(5) 0.1377(8) 0.5667(6) 0.0251(17) Uani 1 1 d U
H9A H 0.0377 0.0970 0.5127 0.030 Uiso 1 1 calc R
C10A C 0.0592(5) 0.0836(9) 0.6361(6) 0.0302(19) Uani 1 1 d U
H10A H 0.0288 0.0041 0.6296 0.036 Uiso 1 1 calc R
C11A C 0.0974(5) 0.1458(9) 0.7158(6) 0.0260(17) Uani 1 1 d U
H11A H 0.0924 0.1087 0.7628 0.031 Uiso 1 1 calc R
C12A C 0.1432(4) 0.2634(8) 0.7257(5) 0.0204(16) Uani 1 1 d U
H12A H 0.1679 0.3072 0.7789 0.024 Uiso 1 1 calc R
C13A C 0.0893(6) 0.7648(9) 0.2611(6) 0.032(2) Uani 1 1 d U
H13A H 0.1122 0.6794 0.2548 0.048 Uiso 1 1 calc R
H13B H 0.1039 0.8349 0.2316 0.048 Uiso 1 1 calc R
H13C H 0.0299 0.7574 0.2368 0.048 Uiso 1 1 calc R
C14A C 0.2544(5) 0.9971(8) 0.5745(6) 0.0243(16) Uani 1 1 d U
H14A H 0.2342 0.9977 0.6175 0.036 Uiso 1 1 calc R
H14B H 0.2552 1.0885 0.5551 0.036 Uiso 1 1 calc R
H14C H 0.3095 0.9600 0.5989 0.036 Uiso 1 1 calc R
S1A S 0.15649(12) 0.72768(19) 0.59476(12) 0.0207(4) Uani 1 1 d U
S2A S 0.05875(11) 0.5787(2) 0.40263(12) 0.0204(4) Uani 1 1 d U
S3A S 0.21810(11) 0.45977(19) 0.67160(12) 0.0210(5) Uani 1 1 d U
S4A S 0.12434(11) 0.31594(19) 0.48544(13) 0.0206(5) Uani 1 1 d U
S5A S 0.18102(12) 0.9469(2) 0.39589(13) 0.0226(5) Uani 1 1 d U
C1B C 0.5823(5) 0.3643(8) 0.7111(5) 0.0207(15) Uani 1 1 d U
C2B C 0.5469(4) 0.4924(8) 0.7210(4) 0.0164(14) Uani 1 1 d U
C3B C 0.4570(4) 0.4796(8) 0.6800(5) 0.0171(14) Uani 1 1 d U
C4B C 0.4349(4) 0.3460(8) 0.6440(5) 0.0196(15) Uiso 1 1 d .
C5B C 0.5111(5) 0.2716(8) 0.6625(5) 0.0246(17) Uani 1 1 d U
C6B C 0.6512(5) 0.3633(9) 0.6963(5) 0.0239(17) Uani 1 1 d U
C7B C 0.6891(4) 0.4898(9) 0.6904(5) 0.0237(17) Uani 1 1 d U
C8B C 0.7186(5) 0.4747(10) 0.6238(6) 0.0300(19) Uani 1 1 d U
C9B C 0.6966(4) 0.3370(8) 0.5878(5) 0.0193(15) Uani 1 1 d U
C10B C 0.6568(5) 0.2704(8) 0.6335(5) 0.0218(16) Uani 1 1 d U
C11B C 0.5835(5) 0.6144(8) 0.7159(5) 0.0201(15) Uani 1 1 d U
C12B C 0.6565(5) 0.6131(9) 0.7008(5) 0.0224(16) Uani 1 1 d U
C13B C 0.6499(5) 0.7270(8) 0.6451(5) 0.0235(17) Uani 1 1 d U
C14B C 0.5747(5) 0.7956(8) 0.6263(5) 0.0255(17) Uani 1 1 d U
C15B C 0.5312(5) 0.7277(8) 0.6699(5) 0.0230(16) Uiso 1 1 d .
C16B C 0.4090(4) 0.5905(8) 0.6366(5) 0.0205(15) Uiso 1 1 d .
C17B C 0.3359(5) 0.5705(8) 0.5538(5) 0.0222(16) Uiso 1 1 d .
C18B C 0.3153(5) 0.4405(8) 0.5206(5) 0.0212(15) Uiso 1 1 d .
C19B C 0.3655(5) 0.3259(8) 0.5656(5) 0.0229(16) Uiso 1 1 d .
C20B C 0.3689(5) 0.2342(9) 0.5035(5) 0.0240(16) Uiso 1 1 d .
C21B C 0.4438(5) 0.1626(9) 0.5209(6) 0.0261(17) Uiso 1 1 d .
C22B C 0.5158(5) 0.1841(7) 0.6028(5) 0.0236(16) Uani 1 1 d U
C23B C 0.5894(5) 0.1815(8) 0.5890(5) 0.0220(16) Uani 1 1 d U
C24B C 0.5624(5) 0.1608(8) 0.4967(5) 0.0237(16) Uiso 1 1 d .
C25B C 0.6008(5) 0.2257(8) 0.4542(5) 0.0234(16) Uiso 1 1 d .
C26B C 0.6698(5) 0.3155(8) 0.5009(5) 0.0220(16) Uiso 1 1 d .
C27B C 0.7128(4) 0.5809(10) 0.5727(5) 0.0264(18) Uani 1 1 d U
C28B C 0.6787(4) 0.7094(8) 0.5830(5) 0.0205(16) Uani 1 1 d U
C29B C 0.5290(5) 0.8512(9) 0.5445(5) 0.0267(17) Uiso 1 1 d .
C30B C 0.4487(6) 0.7179(8) 0.6316(6) 0.0280(18) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3331 0.5567 '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
C2A C1A S1A 124.9(6) . .
C2A C1A S3A 122.3(6) . .
S1A C1A S3A 112.8(4) . .
C1A C2A S4A 122.5(6) . .
C1A C2A S2A 124.1(6) . .
S4A C2A S2A 113.4(4) . .
C6A C3A C4A 113.6(7) . .
C6A C3A S1A 123.8(6) . .
C4A C3A S1A 122.6(6) . .
C5A C4A C3A 113.6(8) . .
C5A C4A S2A 123.7(7) . .
C3A C4A S2A 122.6(6) . .
C4A C5A C13A 129.1(9) . .
C4A C5A S5A 109.6(7) . .
C13A C5A S5A 121.3(6) . .
C3A C6A C14A 128.2(7) . .
C3A C6A S5A 109.7(6) . .
C14A C6A S5A 122.1(6) . .
C8A C7A C12A 120.5(8) . .
C8A C7A S3A 120.6(6) . .
C12A C7A S3A 118.8(6) . .
C7A C8A C9A 119.3(8) . .
C7A C8A S4A 121.7(7) . .
C9A C8A S4A 119.0(7) . .
C10A C9A C8A 120.3(9) . .
C9A C10A C11A 120.5(9) . .
C10A C11A C12A 119.8(8) . .
C11A C12A C7A 119.5(8) . .
C1A S1A C3A 100.8(4) . .
C2A S2A C4A 100.5(4) . .
C1A S3A C7A 100.3(4) . .
C2A S4A C8A 101.3(4) . .
C6A S5A C5A 93.4(4) . .
C6B C1B C2B 120.5(7) . .
C6B C1B C5B 120.8(8) . .
C2B C1B C5B 106.4(7) . .
C11B C2B C3B 120.0(7) . .
C11B C2B C1B 119.6(6) . .
C3B C2B C1B 108.6(6) . .
C16B C3B C4B 120.0(7) . .
C16B C3B C2B 119.1(7) . .
C4B C3B C2B 109.0(6) . .
C19B C4B C3B 120.7(7) . .
C19B C4B C5B 119.5(8) . .
C3B C4B C5B 108.2(7) . .
C22B C5B C4B 121.0(8) . .
C22B C5B C1B 118.7(7) . .
C4B C5B C1B 107.9(7) . .
C1B C6B C7B 120.1(7) . .
C1B C6B C10B 120.7(8) . .
C7B C6B C10B 107.2(7) . .
C12B C7B C6B 120.0(7) . .
C12B C7B C8B 120.5(8) . .
C6B C7B C8B 108.3(7) . .
C27B C8B C9B 120.7(9) . .
C27B C8B C7B 119.2(8) . .
C9B C8B C7B 107.6(7) . .
C26B C9B C10B 120.8(8) . .
C26B C9B C8B 120.2(7) . .
C10B C9B C8B 106.9(7) . .
C23B C10B C9B 119.9(8) . .
C23B C10B C6B 117.8(7) . .
C9B C10B C6B 110.0(8) . .
C2B C11B C15B 119.2(7) . .
C2B C11B C12B 119.8(7) . .
C15B C11B C12B 109.1(7) . .
C7B C12B C13B 120.1(7) . .
C7B C12B C11B 119.9(7) . .
C13B C12B C11B 107.5(7) . .
C28B C13B C14B 121.9(8) . .
C28B C13B C12B 118.0(8) . .
C14B C13B C12B 107.9(7) . .
C29B C14B C13B 119.5(8) . .
C29B C14B C15B 119.4(8) . .
C13B C14B C15B 109.9(8) . .
C30B C15B C11B 121.7(8) . .
C30B C15B C14B 120.5(8) . .
C11B C15B C14B 105.5(7) . .
C3B C16B C30B 120.1(7) . .
C3B C16B C17B 119.8(7) . .
C30B C16B C17B 107.8(7) . .
C18B C17B C26B 121.2(8) . 3_666
C18B C17B C16B 119.3(7) . .
C26B C17B C16B 108.0(7) 3_666 .
C17B C18B C19B 120.7(7) . .
C17B C18B C27B 118.9(7) . 3_666
C19B C18B C27B 107.9(7) . 3_666
C4B C19B C20B 120.3(7) . .
C4B C19B C18B 119.5(8) . .
C20B C19B C18B 108.3(7) . .
C19B C20B C21B 120.4(8) . .
C19B C20B C28B 109.3(8) . 3_666
C21B C20B C28B 118.0(8) . 3_666
C29B C21B C20B 120.4(8) 3_666 .
C29B C21B C22B 108.5(7) 3_666 .
C20B C21B C22B 118.9(8) . .
C5B C22B C23B 120.2(8) . .
C5B C22B C21B 119.9(8) . .
C23B C22B C21B 108.8(8) . .
C10B C23B C22B 121.8(8) . .
C10B C23B C24B 117.9(7) . .
C22B C23B C24B 107.4(8) . .
C25B C24B C23B 121.4(8) . .
C25B C24B C29B 119.8(8) . 3_666
C23B C24B C29B 107.2(7) . 3_666
C24B C25B C26B 119.9(8) . .
C24B C25B C30B 119.8(8) . 3_666
C26B C25B C30B 108.8(8) . 3_666
C9B C26B C17B 119.1(7) . 3_666
C9B C26B C25B 120.1(8) . .
C17B C26B C25B 108.4(7) 3_666 .
C8B C27B C28B 120.7(8) . .
C8B C27B C18B 119.9(8) . 3_666
C28B C27B C18B 107.5(7) . 3_666
C13B C28B C27B 121.6(7) . .
C13B C28B C20B 119.5(8) . 3_666
C27B C28B C20B 106.9(7) . 3_666
C14B C29B C21B 120.9(8) . 3_666
C14B C29B C24B 119.1(8) . 3_666
C21B C29B C24B 108.1(7) 3_666 3_666
C15B C30B C25B 121.4(8) . 3_666
C15B C30B C16B 119.9(8) . .
C25B C30B C16B 107.0(8) 3_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.336(12) .
C1A S1A 1.754(8) .
C1A S3A 1.765(10) .
C2A S4A 1.750(8) .
C2A S2A 1.755(10) .
C3A C6A 1.362(11) .
C3A C4A 1.424(12) .
C3A S1A 1.758(9) .
C4A C5A 1.351(11) .
C4A S2A 1.768(8) .
C5A C13A 1.492(13) .
C5A S5A 1.734(9) .
C6A C14A 1.492(12) .
C6A S5A 1.716(10) .
C7A C8A 1.374(13) .
C7A C12A 1.386(11) .
C7A S3A 1.789(8) .
C8A C9A 1.390(11) .
C8A S4A 1.773(10) .
C9A C10A 1.361(13) .
C10A C11A 1.379(14) .
C11A C12A 1.383(12) .
C1B C6B 1.371(11) .
C1B C2B 1.453(11) .
C1B C5B 1.488(12) .
C2B C11B 1.387(11) .
C2B C3B 1.452(11) .
C3B C16B 1.384(11) .
C3B C4B 1.429(11) .
C4B C19B 1.389(12) .
C4B C5B 1.455(11) .
C5B C22B 1.374(12) .
C6B C7B 1.441(13) .
C6B C10B 1.454(12) .
C7B C12B 1.391(12) .
C7B C8B 1.473(12) .
C8B C27B 1.339(13) .
C8B C9B 1.466(13) .
C9B C26B 1.374(12) .
C9B C10B 1.437(11) .
C10B C23B 1.411(13) .
C11B C15B 1.445(12) .
C11B C12B 1.447(11) .
C12B C13B 1.445(12) .
C13B C28B 1.394(11) .
C13B C14B 1.412(12) .
C14B C29B 1.392(13) .
C14B C15B 1.465(12) .
C15B C30B 1.331(13) .
C16B C30B 1.461(12) .
C16B C17B 1.463(12) .
C17B C18B 1.380(12) .
C17B C26B 1.437(12) 3_666
C18B C19B 1.435(11) .
C18B C27B 1.475(12) 3_666
C19B C20B 1.421(12) .
C20B C21B 1.427(12) .
C20B C28B 1.461(13) 3_666
C21B C29B 1.422(12) 3_666
C21B C22B 1.448(13) .
C22B C23B 1.444(11) .
C23B C24B 1.461(12) .
C24B C25B 1.368(12) .
C24B C29B 1.476(12) 3_666
C25B C26B 1.441(12) .
C25B C30B 1.456(13) 3_666
C26B C17B 1.437(12) 3_666
C27B C28B 1.447(13) .
C27B C18B 1.475(12) 3_666
C28B C20B 1.461(13) 3_666
C29B C21B 1.422(12) 3_666
C29B C24B 1.476(12) 3_666
C30B C25B 1.456(13) 3_666
