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_7240217
_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         'C38 H40 O2 S4'
_chemical_formula_sum            'C38 H40 O2 S4'
_chemical_formula_weight         656.94
_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             2019-09-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-05 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.923(2)
_cell_angle_beta                 93.255(2)
_cell_angle_gamma                98.322(2)
_cell_formula_units_Z            1
_cell_length_a                   5.34500(10)
_cell_length_b                   8.3039(2)
_cell_length_c                   18.8962(4)
_cell_measurement_reflns_used    3795
_cell_measurement_temperature    170.00(11)
_cell_measurement_theta_max      73.7220
_cell_measurement_theta_min      4.7880
_cell_volume                     808.70(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_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    -57.00  22.00   0.50    2.00    --  -47.20  57.00  90.00  158
  2  \w    -51.00 -26.00   0.50    3.92    --  -99.00 125.00 -60.00   50
  3  \w    -55.00 -27.00   0.50    3.92    --  -99.00  45.00 -60.00   56
  4  \w   -115.00 -26.00   0.50    2.00    --  -47.20 -77.00 -30.00  178
  5  \w      3.00  86.00   0.50    2.00    --   47.20-108.00  50.00  166
  6  \w     32.00 105.00   0.50    3.92    --  103.25-108.00  50.00  146
  7  \w     70.00 115.00   0.50    3.92    --  103.25 -61.00  90.00   90
  8  \w     91.00 168.00   0.50    3.92    --  103.25  30.00 -30.00  154
  9  \w     95.00 121.00   0.50    3.92    --  103.25 108.00 147.00   52
 10  \w     32.00  57.00   0.50    3.92    --  103.25 -61.00  90.00   50
 11  \w     32.00 108.00   0.50    3.92    --  103.25 -94.00  60.00  152
 12  \w     33.00  76.00   0.50    2.00    --   47.20-125.00 -60.00   86
 13  \w     76.00 105.00   0.50    3.92    --  103.25 -94.00-120.00   58
 14  \w     82.00 113.00   0.50    3.92    --  103.25 -45.00 -90.00   62
 15  \w     48.00  74.00   0.50    3.92    --  103.25 -94.00-120.00   52
 16  \w     43.00  77.00   0.50    3.92    --  103.25 -45.00 -90.00   68
 17  \w     32.00 119.00   0.50    3.92    --  103.25 -61.00-150.00  174
 18  \w    -86.00   3.00   0.50    2.00    --  -47.20 108.00 147.00  178
 19  \w   -110.00 -26.00   0.50    3.92    --  -99.00 108.00 147.00  168
 20  \w   -116.00 -79.00   0.50    3.92    --  -99.00 125.00 -60.00   74
 21  \w   -111.00 -76.00   0.50    3.92    --  -99.00  45.00 -60.00   70
 22  \w   -161.00 -87.00   0.50    3.92    --  -99.00 -30.00  60.00  148
 23  \w   -112.00 -86.00   0.50    2.00    --  -47.20-125.00  90.00   52
 24  \w   -152.00 -84.00   0.50    3.92    --  -99.00-125.00   0.00  136
 25  \w   -118.00 -72.00   0.50    2.00    --  -47.20-125.00-150.00   92
 26  \w   -168.00 -80.00   0.50    3.92    --  -99.00-108.00  50.00  176
 27  \w   -165.00-101.00   0.50    3.92    --  -99.00 -45.00 120.00  128
 28  \w   -167.00 -82.00   0.50    3.92    --  -99.00 -61.00  60.00  170
;
_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      0.1402593000
_diffrn_orient_matrix_UB_12      0.1804445000
_diffrn_orient_matrix_UB_13      0.0120982000
_diffrn_orient_matrix_UB_21      -0.0654094000
_diffrn_orient_matrix_UB_22      -0.0005543000
_diffrn_orient_matrix_UB_23      -0.0805167000
_diffrn_orient_matrix_UB_31      -0.2481630000
_diffrn_orient_matrix_UB_32      0.0658721000
_diffrn_orient_matrix_UB_33      0.0192318000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9092
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.443
_diffrn_reflns_theta_min         2.399
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       needle
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.7786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2544
_reflns_number_total             3194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra01984d2.cif
_cod_data_source_block           tx1268a
_cod_depositor_comments
'Adding full bibliography for 7240217--7240218.cif.'
_cod_database_code               7240217
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHOS
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C10(H10)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_shelx_res_checksum              70678
_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 1.800
_oxdiff_exptl_absorpt_empirical_full_min 0.214