New fused conjugated molecules with fused thiophene and pyran units for organic electronic materials
Chen, Daoliang; Zhu, Danlei; Lin, Gaobo; Du, Mingxu; Shi, Dandan; Peng, Qian; Jiang, Lang; Liu, Zitong; Zhang, Guanxin; Zhang, Deqing; RSC Advances 10 (2020) 12378–12383; doi:10.1039/D0RA01984D

data_7240218
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -37.00  19.00   0.50    1.00    --  -46.95  38.00 -60.00  112
  2  \w    -12.00  26.00   0.50    1.00    --  -46.95  53.00-178.00   76
  3  \w    -54.00 -18.00   0.50    1.00    --  -46.95  53.00-178.00   72
  4  \w    -56.00 -27.00   0.50    4.00    --  -99.00  53.00-178.00   58
  5  \w    -53.00 -26.00   0.50    4.00    --  -99.00  61.00-180.00   54
  6  \w    -84.00 -30.00   0.50    4.00    --  -99.00  77.00 -90.00  108
  7  \w    -55.00 -26.00   0.50    4.00    --  -99.00  61.00 -60.00   58
  8  \w    -55.00 -28.00   0.50    4.00    --  -99.00  61.00   0.00   54
  9  \w    -68.00 -43.00   0.50    4.00    --  -99.00  61.00  30.00   50
 10  \w    -64.00 -27.00   0.50    4.00    --  -99.00  61.00 120.00   74
 11  \w   -110.00 -85.00   0.50    4.00    --  -99.00 -53.00  37.00   50
 12  \w   -118.00 -35.00   0.50    1.00    --  -46.95 -53.00  37.00  166
 13  \w   -118.00 -93.00   0.50    1.00    --  -46.95-125.00-150.00   50
 14  \w   -161.00-126.00   0.50    4.00    --  -99.00 -53.00  37.00   70
 15  \w   -162.00 -88.00   0.50    4.00    --  -99.00 -52.00  17.36  148
 16  \w   -112.00 -86.00   0.50    4.00    --  -99.00 125.00   0.00   52
 17  \w   -124.00 -76.00   0.50    4.00    --  -99.00 142.00-102.33   96
 18  \w    -58.00 -32.00   0.50    4.00    --  -99.00 142.00-102.33   52
 19  \w   -112.00 -85.00   0.50    4.00    --  -99.00 125.00-180.00   54
 20  \w    -25.00   7.00   0.50    1.00    --   46.95 -19.00-120.00   64
 21  \w     33.00 109.00   0.50    1.00    --   46.95  53.00-178.00  152
 22  \w     89.00 169.00   0.50    4.00    --  103.25  53.00-178.00  160
 23  \w    135.00 160.00   0.50    4.00    --  103.25  30.00 -90.00   50
 24  \w     92.00 169.00   0.50    4.00    --  103.25  30.00-120.00  154
 25  \w     93.00 125.00   0.50    4.00    --  103.25  30.00 -90.00   64
 26  \w     35.00  61.00   0.50    4.00    --  103.25 -53.00  37.00   52
 27  \w     47.00 104.00   0.50    4.00    --  103.25 -94.00   0.00  114
 28  \w     49.00  77.00   0.50    1.00    --   46.95-125.00 -60.00   56
 29  \w     31.00  79.00   0.50    4.00    --  103.25 -94.00 -30.00   96
 30  \w     57.00 111.00   0.50    4.00    --  103.25-125.00 -30.00  108
 31  \w     70.00 102.00   0.50    4.00    --  103.25 -94.00-120.00   64
 32  \w     36.00  96.00   0.50    4.00    --  103.25 -94.00-150.00  120
 33  \w     53.00 104.00   0.50    4.00    --  103.25 -94.00  60.00  102
 34  \w     69.00  95.00   0.50    4.00    --  103.25 -77.00 150.00   52
 35  \w     66.00 111.00   0.50    4.00    --  103.25-125.00 150.00   90
 36  \w     44.00 106.00   0.50    4.00    --  103.25 -94.00 150.00  124
 37  \w     40.00  72.00   0.50    4.00    --  103.25 -61.00  90.00   64
 38  \w     27.00  82.00   0.50    1.00    --   46.95-125.00 120.00  110
 39  \w     31.00 111.00   0.50    4.00    --  103.25-125.00  90.00  160
 40  \w    100.00 167.00   0.50    4.00    --  103.25  45.00 120.00  134
 41  \w     89.00 165.00   0.50    4.00    --  103.25  61.00  90.00  152
 42  \w    -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       '\w 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/[\s^2^(Fo^2^)+(0.1795P)^2^+0.6511P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              87973
_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