#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:44:31 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/02/7240218.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_7240218
loop_
_publ_author_name
'Chen, Daoliang'
'Zhu, Danlei'
'Lin, Gaobo'
'Du, Mingxu'
'Shi, Dandan'
'Peng, Qian'
'Jiang, Lang'
'Liu, Zitong'
'Zhang, Guanxin'
'Zhang, Deqing'
_publ_section_title
;
 New fused conjugated molecules with fused thiophene and pyran units for
 organic electronic materials
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              12378
_journal_page_last               12383
_journal_paper_doi               10.1039/D0RA01984D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C42 H40 O2 S6'
_chemical_formula_sum            'C42 H40 O2 S6'
_chemical_formula_weight         769.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-23 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                87.738(3)
_cell_angle_beta                 87.241(3)
_cell_angle_gamma                71.942(4)
_cell_formula_units_Z            1
_cell_length_a                   8.1600(3)
_cell_length_b                   8.4682(4)
_cell_length_c                   13.9854(5)
_cell_measurement_reflns_used    4319
_cell_measurement_temperature    170.00(12)
_cell_measurement_theta_max      73.7430
_cell_measurement_theta_min      3.1750
_cell_volume                     917.42(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  19.00   0.50    1.00    --  -46.95  38.00 -60.00  112
  2  ω    -12.00  26.00   0.50    1.00    --  -46.95  53.00-178.00   76
  3  ω    -54.00 -18.00   0.50    1.00    --  -46.95  53.00-178.00   72
  4  ω    -56.00 -27.00   0.50    4.00    --  -99.00  53.00-178.00   58
  5  ω    -53.00 -26.00   0.50    4.00    --  -99.00  61.00-180.00   54
  6  ω    -84.00 -30.00   0.50    4.00    --  -99.00  77.00 -90.00  108
  7  ω    -55.00 -26.00   0.50    4.00    --  -99.00  61.00 -60.00   58
  8  ω    -55.00 -28.00   0.50    4.00    --  -99.00  61.00   0.00   54
  9  ω    -68.00 -43.00   0.50    4.00    --  -99.00  61.00  30.00   50
 10  ω    -64.00 -27.00   0.50    4.00    --  -99.00  61.00 120.00   74
 11  ω   -110.00 -85.00   0.50    4.00    --  -99.00 -53.00  37.00   50
 12  ω   -118.00 -35.00   0.50    1.00    --  -46.95 -53.00  37.00  166
 13  ω   -118.00 -93.00   0.50    1.00    --  -46.95-125.00-150.00   50
 14  ω   -161.00-126.00   0.50    4.00    --  -99.00 -53.00  37.00   70
 15  ω   -162.00 -88.00   0.50    4.00    --  -99.00 -52.00  17.36  148
 16  ω   -112.00 -86.00   0.50    4.00    --  -99.00 125.00   0.00   52
 17  ω   -124.00 -76.00   0.50    4.00    --  -99.00 142.00-102.33   96
 18  ω    -58.00 -32.00   0.50    4.00    --  -99.00 142.00-102.33   52
 19  ω   -112.00 -85.00   0.50    4.00    --  -99.00 125.00-180.00   54
 20  ω    -25.00   7.00   0.50    1.00    --   46.95 -19.00-120.00   64
 21  ω     33.00 109.00   0.50    1.00    --   46.95  53.00-178.00  152
 22  ω     89.00 169.00   0.50    4.00    --  103.25  53.00-178.00  160
 23  ω    135.00 160.00   0.50    4.00    --  103.25  30.00 -90.00   50
 24  ω     92.00 169.00   0.50    4.00    --  103.25  30.00-120.00  154
 25  ω     93.00 125.00   0.50    4.00    --  103.25  30.00 -90.00   64
 26  ω     35.00  61.00   0.50    4.00    --  103.25 -53.00  37.00   52
 27  ω     47.00 104.00   0.50    4.00    --  103.25 -94.00   0.00  114
 28  ω     49.00  77.00   0.50    1.00    --   46.95-125.00 -60.00   56
 29  ω     31.00  79.00   0.50    4.00    --  103.25 -94.00 -30.00   96
 30  ω     57.00 111.00   0.50    4.00    --  103.25-125.00 -30.00  108
 31  ω     70.00 102.00   0.50    4.00    --  103.25 -94.00-120.00   64
 32  ω     36.00  96.00   0.50    4.00    --  103.25 -94.00-150.00  120
 33  ω     53.00 104.00   0.50    4.00    --  103.25 -94.00  60.00  102
 34  ω     69.00  95.00   0.50    4.00    --  103.25 -77.00 150.00   52
 35  ω     66.00 111.00   0.50    4.00    --  103.25-125.00 150.00   90
 36  ω     44.00 106.00   0.50    4.00    --  103.25 -94.00 150.00  124
 37  ω     40.00  72.00   0.50    4.00    --  103.25 -61.00  90.00   64
 38  ω     27.00  82.00   0.50    1.00    --   46.95-125.00 120.00  110
 39  ω     31.00 111.00   0.50    4.00    --  103.25-125.00  90.00  160
 40  ω    100.00 167.00   0.50    4.00    --  103.25  45.00 120.00  134
 41  ω     89.00 165.00   0.50    4.00    --  103.25  61.00  90.00  152
 42  ω    -24.00  59.00   0.50    1.00    --   46.95 -53.00  37.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1729666000
_diffrn_orient_matrix_UB_12      0.0171124000
_diffrn_orient_matrix_UB_13      0.0296806000
_diffrn_orient_matrix_UB_21      0.0714725000
_diffrn_orient_matrix_UB_22      -0.0296698000
_diffrn_orient_matrix_UB_23      -0.1039553000
_diffrn_orient_matrix_UB_31      -0.0668022000
_diffrn_orient_matrix_UB_32      0.1883230000
_diffrn_orient_matrix_UB_33      -0.0219745000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11695
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.573
_diffrn_reflns_theta_min         3.165
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1795P)²+0.6511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.2565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3039
_reflns_number_total             3633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra01984d2.cif
_cod_data_source_block           tx2164
_cod_depositor_comments
'Adding full bibliography for 7240217--7240218.cif.'
_cod_original_cell_volume        917.43(7)
_cod_database_code               7240218
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOS
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H21A,H21B,H21C} of C21, All C(H,H) groups
 At 1.5 times of:
  {H17A,H17B,H17C} of C17
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C13(H13)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.134
_oxdiff_exptl_absorpt_empirical_full_min 0.503
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.58599(11) 0.69517(12) 0.50821(7) 0.0453(3) Uani 1 1 d . . . . .
S2 S 0.62897(13) 0.95878(13) 0.74783(8) 0.0503(3) Uani 1 1 d . . . . .
S3 S 1.03968(12) 0.59113(13) 0.62144(8) 0.0505(3) Uani 1 1 d . . . . .
O1 O 0.2435(3) 1.0460(3) 0.6484(2) 0.0456(6) Uani 1 1 d . . . . .
C1 C -0.0811(4) 1.0172(4) 0.4790(3) 0.0384(8) Uani 1 1 d . . . . .
C2 C -0.2270(5) 1.1429(5) 0.5177(3) 0.0410(8) Uani 1 1 d . . . . .
C3 C -0.2106(5) 1.2292(5) 0.5948(3) 0.0449(9) Uani 1 1 d . . . . .
H3 H -0.306078 1.311225 0.619265 0.054 Uiso 1 1 calc R . . . .
C4 C -0.0500(5) 1.1955(5) 0.6380(3) 0.0449(9) Uani 1 1 d . . . . .
H4 H -0.039675 1.254686 0.690802 0.054 Uiso 1 1 calc R . . . .
C5 C 0.0903(5) 1.0748(5) 0.6016(3) 0.0417(8) Uani 1 1 d . . . . .
C6 C 0.3846(5) 0.9281(5) 0.6108(3) 0.0421(8) Uani 1 1 d . . . . .
C7 C 0.3834(5) 0.8357(5) 0.5338(3) 0.0414(8) Uani 1 1 d . . . . .
C8 C 0.6707(5) 0.7636(5) 0.6026(3) 0.0447(9) Uani 1 1 d . . . . .
C9 C 0.5484(5) 0.8881(5) 0.6521(3) 0.0452(9) Uani 1 1 d . . . . .
C10 C 0.8329(5) 0.8207(5) 0.7217(3) 0.0485(9) Uani 1 1 d . . . . .
C11 C 0.8357(5) 0.7247(5) 0.6442(3) 0.0458(9) Uani 1 1 d . . . . .
C12 C 1.1199(6) 0.6670(6) 0.7170(3) 0.0544(11) Uani 1 1 d . . . . .
C13 C 0.9948(6) 0.7891(6) 0.7636(3) 0.0533(10) Uani 1 1 d . . . . .
H13 H 1.013694 0.844301 0.816104 0.064 Uiso 1 1 calc R . . . .
C14 C 1.3068(6) 0.5936(7) 0.7411(4) 0.0635(13) Uani 1 1 d . . . . .
H14A H 1.370410 0.538152 0.685187 0.076 Uiso 1 1 calc R . . . .
H14B H 1.351495 0.683775 0.754480 0.076 Uiso 1 1 calc R . . . .
C15 C 1.3424(7) 0.4722(7) 0.8245(4) 0.0729(14) Uani 1 1 d . . . . .
H15 H 1.295847 0.542237 0.879742 0.088 Uiso 1 1 calc R . . . .
C16 C 1.5354(7) 0.4038(7) 0.8425(5) 0.0759(15) Uani 1 1 d . . . . .
H16A H 1.548837 0.338423 0.901805 0.091 Uiso 1 1 calc R . . . .
H16B H 1.589098 0.328224 0.791599 0.091 Uiso 1 1 calc R . . . .
C17 C 1.6318(10) 0.5205(10) 0.8488(8) 0.119(3) Uani 1 1 d . . . . .
H17A H 1.600382 0.602897 0.798151 0.179 Uiso 1 1 calc GR . . . .
H17B H 1.753091 0.462376 0.842908 0.179 Uiso 1 1 calc GR . . . .
H17C H 1.605914 0.573661 0.909496 0.179 Uiso 1 1 calc GR . . . .
C18 C 1.2514(9) 0.3507(10) 0.8315(6) 0.106(2) Uani 1 1 d . . . . .
H18A H 1.278720 0.288498 0.772974 0.128 Uiso 1 1 calc R . . . .
H18B H 1.129217 0.411370 0.831461 0.128 Uiso 1 1 calc R . . . .
C19 C 1.2770(9) 0.2286(9) 0.9116(5) 0.092(2) Uani 1 1 d . . . . .
H19A H 1.399416 0.170554 0.915309 0.110 Uiso 1 1 calc R . . . .
H19B H 1.239664 0.287994 0.970686 0.110 Uiso 1 1 calc R . . . .
C20 C 1.1858(10) 0.1055(11) 0.9054(6) 0.104(2) Uani 1 1 d . . . . .
H20A H 1.062694 0.161727 0.911092 0.125 Uiso 1 1 calc R . . . .
H20B H 1.210487 0.056717 0.842695 0.125 Uiso 1 1 calc R . . . .
C21 C 1.2310(9) -0.0273(9) 0.9780(6) 0.0932(19) Uani 1 1 d . . . . .
H21A H 1.164861 -0.101718 0.970226 0.112 Uiso 1 1 calc GR . . . .
H21B H 1.206144 0.019406 1.040517 0.112 Uiso 1 1 calc GR . . . .
H21C H 1.351685 -0.087221 0.971251 0.112 Uiso 1 1 calc GR . . . .
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'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
C8 S1 C7 90.85(18) . . ?
C9 S2 C10 90.0(2) . . ?
C11 S3 C12 91.3(2) . . ?
C6 O1 C5 116.5(3) . . ?
C1 C1 C2 119.8(4) 2_576 . ?
C5 C1 C1 117.6(4) 2_576 2_576 ?
C5 C1 C2 122.6(3) 2_576 . ?
C1 C2 C7 113.1(3) . 2_576 ?
C3 C2 C1 120.2(3) . . ?
C3 C2 C7 126.6(3) . 2_576 ?
C2 C3 C4 120.7(3) . . ?
C5 C4 C3 119.4(4) . . ?
O1 C5 C1 121.3(3) . 2_576 ?
C4 C5 O1 116.5(4) . . ?
C4 C5 C1 122.2(4) . 2_576 ?
O1 C6 C9 121.8(3) . . ?
C7 C6 O1 124.8(3) . . ?
C7 C6 C9 113.4(3) . . ?
C2 C7 S1 126.5(3) 2_576 . ?
C6 C7 S1 111.9(3) . . ?
C6 C7 C2 121.6(3) . 2_576 ?
C9 C8 S1 112.5(3) . . ?
C9 C8 C11 111.1(4) . . ?
C11 C8 S1 136.4(3) . . ?
C6 C9 S2 134.9(3) . . ?
C8 C9 S2 113.7(3) . . ?
C8 C9 C6 111.4(4) . . ?
C11 C10 S2 112.9(3) . . ?
C11 C10 C13 114.2(4) . . ?
C13 C10 S2 132.9(4) . . ?
C8 C11 S3 136.7(3) . . ?
C10 C11 S3 111.0(3) . . ?
C10 C11 C8 112.3(4) . . ?
C13 C12 S3 112.2(3) . . ?
C13 C12 C14 127.8(5) . . ?
C14 C12 S3 120.0(4) . . ?
C12 C13 C10 111.4(4) . . ?
C15 C14 C12 115.7(4) . . ?
C14 C15 C16 111.6(4) . . ?
C18 C15 C14 117.8(5) . . ?
C18 C15 C16 115.0(5) . . ?
C17 C16 C15 118.4(5) . . ?
C15 C18 C19 121.3(6) . . ?
C20 C19 C18 115.1(6) . . ?
C21 C20 C19 114.2(6) . . ?
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 1.742(4) . ?
S1 C8 1.719(4) . ?
S2 C9 1.725(4) . ?
S2 C10 1.743(4) . ?
S3 C11 1.721(4) . ?
S3 C12 1.743(5) . ?
O1 C5 1.388(4) . ?
O1 C6 1.368(5) . ?
C1 C1 1.415(7) 2_576 ?
C1 C2 1.428(5) . ?
C1 C5 1.413(6) 2_576 ?
C2 C3 1.361(6) . ?
C2 C7 1.455(5) 2_576 ?
C3 C4 1.412(5) . ?
C4 C5 1.369(6) . ?
C6 C7 1.358(6) . ?
C6 C9 1.419(5) . ?
C8 C9 1.388(6) . ?
C8 C11 1.430(5) . ?
C10 C11 1.375(6) . ?
C10 C13 1.415(6) . ?
C12 C13 1.368(7) . ?
C12 C14 1.508(6) . ?
C14 C15 1.501(7) . ?
C15 C16 1.530(7) . ?
C15 C18 1.441(9) . ?
C16 C17 1.449(9) . ?
C18 C19 1.472(9) . ?
C19 C20 1.464(10) . ?
C20 C21 1.456(10) . ?
